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Panigrahi, Swati ; Umadevi, Deivasigamani ; Sastry, G. Narahari (2016) Anomalous lithium adsorption propensity of monolayer carbonaceous materials: a density functional study Journal of Chemical Sciences, 128 (10). pp. 1641-1649. ISSN 0974-3626

Sharma, Bhaskar ; Neela, Y. Indra ; Narahari Sastry, G. (2016) Structures and energetics of complexation of metal ions with ammonia, water, and benzene: a computational study Journal of Computational Chemistry, 37 (11). pp. 992-1004. ISSN 0192-8651

Choudhury, Chinmayee ; Priyakumar, U. Deva ; Sastry, G. Narahari (2016) Structural and functional diversities of the hexadecahydro-1H-cyclopenta[a]phenanthrene framework, a ubiquitous scaffold in steroidal hormones Molecular Informatics, 35 (3-4). pp. 145-157. ISSN 1868-1743

Hussain, M. Althaf ; Vijay, Dolly ; Sastry, G. Narahari (2016) Buckybowls as adsorbents for CO₂, CH₄, and C₂H₂: binding and structural insights from computational study Journal of Computational Chemistry, 37 (3). pp. 366-377. ISSN 0192-8651

Mahadevi, A. Subha ; Sastry, G. Narahari (2016) Cooperativity in noncovalent interactions Chemical Reviews, 116 (5). pp. 2775-2825. ISSN 0009-2665

Allaka, Tejeswara Rao ; Polkam, Naveen ; Rayam, Parsharamulu ; Sridhara, Janardhan ; Sastry, Garikapati Narahari ; Kotapalli, Sudha Sravanti ; Ummanni, Ramesh ; Anireddy, Jaya Shree (2016) Design, synthesis and biological activity evaluation of novel pefloxacin derivatives as potential antibacterial agents Medicinal Chemistry Research, 25 (5). pp. 977-993. ISSN 1054-2523

Choudhury, Chinmayee ; Priyakumar, U. Deva ; Sastry, G. Narahari (2016) Dynamic ligand-based pharmacophore modeling and virtual screening to identify mycobacterial cyclopropane synthase inhibitors Journal of Chemical Sciences, 128 (5). pp. 719-732. ISSN 0974-3626

Janardhan, Sridhara ; Vivek, M. ; Sastry, G. Narahari (2016) Modeling the permeability of drug-like molecules through the cell wall of Mycobacterium tuberculosis: an analogue based approach Molecular BioSystems, 12 (11). pp. 3377-3384. ISSN 1742-206X

Purushotham, Uppula ; Zipse, Hendrik ; Sastry, G. Narahari (2016) A first-principles investigation of histidine and its ionic counterparts Theoretical Chemistry Accounts, 135 (7). Article ID 174, 16 pages. ISSN 1432-881X

Srikanth, Malladi ; Sastry, Garikapati Narahari ; Soujanya, Yarasi (2015) Molecular design of corrole-based D-π-A sensitizers for dye-sensitized solar cell applications International Journal of Quantum Chemistry, 115 (12). pp. 745-752. ISSN 0020-7608

Hussain, M. Althaf ; Soujanya, Yarasi ; Sastry, G. Narahari (2015) Computational design of functionalized imidazolate linkers of zeolitic imidazolate frameworks for enhanced CO₂ adsorption The Journal of Physical Chemistry C, 119 (41). pp. 23607-23618. ISSN 1932-7447

Saha, Soumen ; Sastry, G. Narahari (2015) Cooperative or anticooperative: how noncovalent interactions influence each other The Journal of Physical Chemistry B, 119 (34). pp. 11121-11135. ISSN 1520-6106

Sharma, Reetu ; Sastry, G. Narahari (2015) Deciphering the dynamics of non-covalent interactions affecting thermal stability of a protein: molecular dynamics study on point mutant of Thermus thermophilus isopropylmalate dehydrogenase PLoS One, 10 (12). Article ID e0144294, 15 pages. ISSN 1932-6203

Venkatesh, Ramineni ; Kasaboina, Suresh ; Gaikwad, Hanmant K. ; Janardhan, Sridhara ; Bantu, Rajashaker ; Nagarapu, Lingaiah ; Sastry, G. Narahari ; Banerjee, Sanjay K. (2015) Design and synthesis of 3-(3-((9H-carbazol-4-yl)oxy)-2-hydroxypropyl)-2-phenylquinazolin-4(3H)-one derivatives to induce ACE inhibitory activity European Journal of Medicinal Chemistry, 96 . pp. 22-29. ISSN 0223-5234

Reddy, Manda Bhaskar ; Shailaja, Myadaraboina ; Manjula, Alla ; Premkumar, Joseph Richard ; Sastry, Garikapati Narahari ; Sirisha, Katukuri ; Sarma, Akella Venkata Subrahmanya (2015) Design and synthesis of Troger's base ditopic receptors: host–guest interactions, a combined theoretical and experimental study Organic & Biomolecular Chemistry, 13 (4). pp. 1141-1149. ISSN 1477-0520

Choudhury, Chinmayee ; Priyakumar, U. Deva ; Sastry, G. Narahari (2015) Dynamics based pharmacophore models for screening potential inhibitors of mycobacterial cyclopropane synthase Journal of Chemical Information and Modeling, 55 (4). pp. 848-860. ISSN 1549-9596

Sharma, Bhaskar ; Srivastava, Hemant Kumar ; Gayatri, Gaddamanugu ; Sastry, Garikapati Narahari (2015) Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions Journal of Computational Chemistry, 36 (8). pp. 529-538. ISSN 0192-8651

Hussain, M. Althaf ; Mahadevi, A. Subha ; Sastry, G. Narahari (2015) Estimating the binding ability of onium ions with CO₂ and π systems: a computational investigation Physical Chemistry Chemical Physics, 17 (3). pp. 1763-1775. ISSN 1463-9076

Umadevi, Deivasigamani ; Sastry, G. Narahari (2015) Graphane versus graphene: a computational investigation of the interaction of nucleobases, aminoacids, heterocycles, small molecules (CO₂, H₂O, NH₃, CH₄, H₂), metal ions and onium ions Physical Chemistry Chemical Physics, 17 (45). pp. 30260-30269. ISSN 1463-9076

Venkatesh, Ramineni ; Ramaiah, M. Janaki ; Gaikwad, Hanmant K. ; Janardhan, Sridhara ; Bantu, Rajashaker ; Nagarapu, Lingaiah ; Sastry, G. Narahari ; Ganesh, A. Raksha ; Bhadra, Manikapal (2015) Luotonin-a based quinazolinones cause apoptosis and senescence via HDAC inhibition and activation of tumor suppressor proteins in HeLa cells European Journal of Medicinal Chemistry, 94 . pp. 87-101. ISSN 0223-5234

Saha, Soumen ; Sastry, G. Narahari (2015) Quantifying cooperativity in water clusters: an attempt towards obtaining a generalised equation Molecular Physics, 113 (19-20). pp. 3031-3041. ISSN 0026-8976

Purushotham, Uppula ; Sastry, G. Narahari (2014) A comprehensive conformational analysis of tryptophan, its ionic and dimeric forms Journal of Computational Chemistry, 35 (8). pp. 595-610. ISSN 0192-8651

Mahadevi, A. Subha ; Sastry, G. Narahari (2014) Modulation of hydrogen bonding upon ion binding: insights into cooperativity International Journal of Quantum Chemistry, 114 (2). pp. 145-153. ISSN 0020-7608

Hori, Akiko ; Takeda, Haruhi ; Premkumar, J. Richard ; Sastry, G. Narahari (2014) 1:1 and 2:1 cocrystallizations of alkoxy-substituted naphthalene derivatives with octafluoronaphthalene through arene–perfluoroarene interactions Journal of Fluorine Chemistry, 168 . pp. 193-197. ISSN 0022-1139

Premkumar, J. Richard ; Sastry, G. Narahari (2014) Cation–alkane interaction The Journal of Physical Chemistry A, 118 (48). pp. 11388-11398. ISSN 1089-5639

Rajaram, S. ; Ramesh, D. ; Ramulu, U. ; Anjum, M. ; Kumar, Pranay ; Murthy, U. S. N. ; Hussain, M. Altaf ; Sastry, G. Narahari ; Venkateswarlu, Y. (2014) Chemical examination of the soft coral Sinularia kavarattiensis and evaluation of anti-microbial activity Indian Journal of Chemistry-B, 53B (8). pp. 1086-1090. ISSN 0019-5103

Janardhan, Sridhara ; Sastry, G. Narahari (2014) Dipeptidyl peptidase IV inhibitors: a new paradigm in type 2 diabetes treatment Current Drug Targets, 15 (6). pp. 600-621. ISSN 1389-4501

Dinesh Kumar, Chinthapalli ; Sharma, Bhaskar ; Soujanya, Yarasi ; Chary, Vadla Naresh ; Patpi, Santhosh Reddy ; Kantevari, Srinivas ; Sastry, Garikapati Narahari ; Prabhakar, Sripadi (2014) Evaluating the cation binding strength and selectivity of calix[4]pyrroles: a computational and ESI-MS/MS study Physical Chemistry Chemical Physics, 16 (32). pp. 17266-17271. ISSN 1463-9076

Umadevi, Deivasigamani ; Sastry, G. Narahari (2014) Feasibility of carbon nanomaterials as gas sensors: a computational study Current Science, 106 (9). pp. 1224-1234. ISSN 0011-3891

Choudhury, Chinmayee ; Priyakumar, U. Deva ; Sastry, G. Narahari (2014) Molecular dynamics investigation of the active site dynamics of mycobacterial cyclopropane synthase during various stages of the cyclopropanation process Journal of Structural Biology, 187 (1). pp. 38-48. ISSN 1047-8477

Umadevi, Deivasigamani ; Panigrahi, Swati ; Sastry, Garikapati Narahari (2014) Noncovalent interaction of carbon nanostructures Accounts of Chemical Research, 47 (8). pp. 2574-2581. ISSN 0001-4842

Doma, Anuradha ; Kulkarni, Ravindra ; Palakodety, Radhakrishna ; Sastry, G. Narahari ; Sridhara, Janardhan ; Garlapati, Achaiah (2014) Pyrazole derivatives as potent inhibitors of c-Jun N-terminal kinase: synthesis and SAR studies Bioorganic & Medicinal Chemistry, 22 (21). pp. 6209-6219. ISSN 0968-0896

Premkumar, J. Richard ; Umadevi, Deivasigamani ; Sastry, G. Narahari (2014) Quantifying dispersion interaction: a study of alkane and alkene dimers Indian Journal of Chemistry - Section B: Organic and Medicinal Chemistry, 53A (08-09). pp. 985-991. ISSN 0376-4699

Panigrahi, Swati ; Sastry, G. Narahari (2014) Reducing polyaromatic hydrocarbons: the capability and capacity of lithium RSC Advances, 4 (28). pp. 14557-14563. ISSN 2046-2069

Umadevi, Deivasigamani ; Sastry, G. Narahari (2014) Saturated vs. unsaturated hydrocarbon interactions with carbon nanostructures Frontiers in Chemistry, 2 . 75-11 pages.. ISSN 2296-2646

Huang, Xuhui ; Badrinarayan, Preethi ; Sastry, G. Narahari (2014) Specificity rendering ‘hot-spots’ for aurora kinase inhibitor design: the role of non-covalent interactions and conformational transitions PLoS ONE, 9 (12). Article ID e113773, 24 pages. ISSN 1932-6203

Kamal, Ahmed ; Shaik, Anver Basha ; Reddy, G. Narender ; Kumar, C. Ganesh ; Joseph, Joveeta ; Kumar, G. Bharath ; Purushotham, Uppula ; Sastry, G. Narahari (2014) Synthesis, biological evaluation, and molecular modeling of (E)-2-aryl-5-styryl-1,3,4-oxadiazole derivatives as acetylcholine esterase inhibitors Medicinal Chemistry Research, 23 (4). pp. 2080-2092. ISSN 1054-2523

Neela, Y. Indra ; Sastry, G. Narahari (2014) Theoretical investigation of anion (F⁻, Cl⁻) and cation (Na⁺) interactions with substituted benzene [C₆H₆ − _nY_n(Y = –F, –CN, –NO₂;n= 1–6)] Molecular Physics, 113 (2). pp. 137-148. ISSN 0026-8976

Naini, Santhosh Reddy ; Ranganathan, Subramania ; Yadav, Jhillu Singh ; Ramakrishna, K. V. S. ; Gayatri, G. ; Sastry, G. Narahari ; Roy, K. Basu ; Shamala, N. (2014) The exploration of Kemp's triacid (KTA) as the core for the synthesis of 3-fold symmetric 2₃-cyclophane, 2₂-cyclophane and novel linker directed designs RSC Advances, 4 (11). pp. 5322-5328. ISSN 2046-2069

Naini, Santhosh Reddy ; Ranganathan, Subramania ; Yadav, Jhillu Singh ; Sarma, A. V. S. ; Ramakrishna, K. V. S. ; Nagaraj, Ramakrishnan ; Premkumar, J. Richard ; Sastry, G. Narahari (2014) The trans opening of ethylene diamine tetra acetic acid bis anhydride (EDTAA) with cystine-di-OMe: one-step synthesis of bihelical systems Tetrahedron Letters, 55 (6). pp. 1132-1135. ISSN 0040-4039

Badrinarayan, Preethi ; Sastry, G. Narahari (2013) Rational approaches towards lead optimization of kinase inhibitors: the issue of specificity Current Pharmaceutical Design, 19 (26). pp. 4714-4738. ISSN 1381-6128

Higashibayashi, Shuhei ; Onogi, Satoru ; Srivastava, Hemant Kumar ; Sastry, G. Narahari ; Wu, Yao-Ting ; Sakurai, Hidehiro (2013) Stereoelectronic effect of curved aromatic structures: favoring the unexpected endo conformation of benzyli-substituted sumanene Angewandte Chemie International Edition, 52 (28). pp. 7314-7316. ISSN 1433-7851

Neela, Y. Indra ; Mahadevi, A. Subha ; Sastry, G. Narahari (2013) Analyzing coordination preferences of Mg²⁺ complexes: insights from computational and database study Structural Chemistry, 24 (2). pp. 637-650. ISSN 1040-0400

Mahadevi, A. Subha ; Sastry, G. Narahari (2013) Cation-π interaction: its role and relevance in chemistry, biology and material science Chemical Reviews, 113 (3). pp. 2100-2138. ISSN 0009-2665

Purushotham, Uppula ; Sastry, G. Narahari (2013) Conjugate acene fused buckybowls: evaluating their suitability for p-type, ambipolar and n-type air stable organic semiconductors Physical Chemistry Chemical Physics, 15 (14). pp. 5039-5048. ISSN 1463-9076

Srivastava, Hemant Kumar ; Sastry, G. Narahari (2013) Efficient estimation of MMGBSA-based BEs for DNA and aromatic furan amidino derivatives Journal of Biomolecular Structure and Dynamics, 31 (5). pp. 522-537. ISSN 0739-1102

Neela, Y. Indra ; Mahadevi, A. Subha ; Sastry, G. Narahari (2013) First principles study and database analyses of structural preferences for sodium ion (Na⁺) solvation and coordination Structural Chemistry, 24 (1). pp. 67-79. ISSN 1040-0400

Umadevi, Deivasigamani ; Sastry, G. Narahari (2013) Impact of the chirality and curvature of carbon nano structure on their interaction with aromatics and aminoacids ChemPhysChem, 14 (11). pp. 2570-2578. ISSN 1439-4235

Kumar, C. Ganesh ; Mongolla, Poornima ; Sujitha, Pombala ; Joseph, Joveeta ; Babu, K. Suresh ; Suresh, Gangi ; Ramakrishna, Kallaganti Venkata Siva ; Purushotham, Uppula ; Sastry, G. Narahari ; Kamal, Ahmed (2013) Metabolite profiling and biological activities of bioactive compounds produced by Chrysosporium lobatum strain BK-3 isolated from Kaziranga National Park, Assam, India SpringerPlus, 2 (1). Article ID 122, 9 pages. ISSN 2193-1801

Bohari, Mohammed H. ; Sastry, G. Narahari (2012) FDA approved drugs complexed to their targets: evaluating pose prediction accuracy of docking protocols Journal of Molecular Modeling, 18 (9). pp. 4263-4274. ISSN 1610-2940

Lingaiah, B. P. Venkat ; Yakaiah, T. ; Shekhar, A. Chandra ; Kumar, A. Ravi ; Sathaiah, G. ; Raju, K. ; Rao, P. Shanthan ; Narsaiah, B. ; Kumar, K. Pranay ; Murthy, U. S. N. ; Purushotham, U. ; Sastry, G. Narahari (2012) Synthesis of novel alpha-amino acid functionalized 6-fluoro quinolones, their anti-bacterial activity and molecular docking studies Indian Journal of Chemistry (Section B), 51B (7). pp. 969-980. ISSN 0975-0983

Purushotham, Uppula ; Vijay, Dolly ; Sastry, G. Narahari (2012) A computational investigation and the conformational analysis of dimers, anions, cations, and zwitterions of L-phenylalanine Journal of Computational Chemistry, 33 (1). pp. 44-59. ISSN 0192-8651

Mahadevi, A. Subha ; Neela, Y. Indra ; Sastry, G. Narahari (2012) Hydrogen bonded networks in formamide [HCONH₂]_n (n = 1 − 10) clusters: a computational exploration of preferred aggregation patterns Journal of Chemical Sciences, 124 (1). pp. 35-42. ISSN 0974-3626

Kumar, Devesh ; Sastry, G. Narahari ; de Visser, Sam P. (2012) Axial ligand effect on the rate constant of aromatic hydroxylation by iron(IV)-oxo complexes mimicking cytochrome P450 enzymes The Journal of Physical Chemistry B, 116 (1). pp. 718-730. ISSN 1520-6106

Sharma, Bhaskar ; Umadevi, Deivasigamani ; Sastry, G. Narahari (2012) Contrasting preferences of N and P substituted heteroaromatics towards metal binding: probing the regioselectivity of Li⁺ and Mg²⁺ binding to (CH)_6−m−nN_mP_n Physical Chemistry Chemical Physics, 14 (40). pp. 13922-13932. ISSN 1463-9076

Sreshty, M. Asha Latha ; Surolia, Avadhesha ; Sastry, G. Narahari ; Murty, U. Suryanarayana (2012) Deorphanization of malonyl CoA: ACP transacylase drug target in Plasmodium falciparum (PfFabD) using bacterial antagonists: a ‘Piggyback’approach for antimalarial drug discovery Molecular Informatics, 31 (3-4). pp. 281-299. ISSN 1868-1743

Purushotham, Uppula ; Sastry, G. Narahari (2012) Exploration of conformations and quantum chemical investigation of l-tyrosine dimers, anions, cations and zwitterions: a DFT study Theoretical Chemistry Accounts, 131 (2). Article ID 1093. ISSN 1432-881X

Patil, Nitin T. ; Raut, Vivek S. ; Shinde, Valmik S. ; Gayatri, Gaddamanugu ; Sastry, G. Narahari (2012) Gold(I)-catalyzed unprecedented rearrangement reaction between 2-aminobenzaldehydes with propargyl amines: an expedient route to 3-aminoquinolines Chemistry - A European Journal, 18 (18). pp. 5530-5535. ISSN 0947-6539

Kumar, Devesh ; Sastry, G. Narahari ; Goldberg, David P. ; de Visser, Sam P. (2012) Mechanism of S-oxygenation by a cysteine dioxygenase model complex The Journal of Physical Chemistry A, 116 (1). pp. 582-591. ISSN 1089-5639

Umadevi, Deivasigamani ; Sastry, G. Narahari (2012) Metal ion binding with carbon nanotubes and graphene: effect of chirality and curvature Chemical Physics Letters, 549 . pp. 39-43. ISSN 0009-2614

Srivastava, Hemant Kumar ; Bohari, Mohammed H. ; Sastry, G. Narahari (2012) Modeling anti-HIV compounds: the role of analogue-based approaches Current Computer Aided-Drug Design, 8 (3). pp. 224-248. ISSN 1573-4099

Srivastava, Hemant Kumar ; Sastry, G. Narahari (2012) Molecular dynamics investigation on a series of HIV protease inhibitors: assessing the performance of MM-PBSA and MM-GBSA approaches Journal of Chemical Information and Modeling, 52 (11). pp. 3088-3098. ISSN 1549-9596

Rao, R. Ranga ; Tiwari, Ashok K. ; Reddy, P. Prabhakar ; Babu, K. Suresh ; Suresh, G. ; Ali, A. Zehra ; Madhusudana, K. ; Agawane, Sachin B. ; Badrinarayan, Preethi ; Sastry, G. Narahari ; Rao, J. Madhusudana (2012) Synthesis of antihyperglycemic, α-glucosidase inhibitory, and DPPH free radical scavenging furanochalcones Medicinal Chemistry Research, 21 (6). pp. 760-774. ISSN 1054-2523

Higashibayashi, Shuhei ; Tsuruoka, Ryoji ; Soujanya, Yarasi ; Purushotham, Uppula ; Sastry, G. Narahari ; Seki, Shu ; Ishikawa, Takeharu ; Toyota, Shinji ; Sakurai, Hidehiro (2012) Trimethylsumanene: enantioselective synthesis, substituent effect on bowl structure, inversion energy and electron conductivity Bulletin of the Chemical Society of Japan, 85 (4). pp. 450-467. ISSN 0009-2673

Badrinarayan, Preethi ; Sastry, G. Narahari (2012) Virtual screening filters for the design of type II p38 MAP kinase inhibitors: a fragment based library generation approach Journal of Molecular Graphics and Modelling, 34 . pp. 89-100. ISSN 1093-3263

Vijay, Dolly ; Sakurai, Hidehiro ; Subramanian, V. ; Sastry, G. Narahari (2012) Where to bind in buckybowls? The dilemma of a metal ion Physical Chemistry Chemical Physics, 14 (9). pp. 3057-3065. ISSN 1463-9076

Goldberg, Hila ; Kumar, Devesh ; Sastry, G. Narahari ; Leitus, Gregory ; Neumann, Ronny (2012) An antimony(V) substituted Keggin heteropolyacid, H₄PSbMo₁₁O₄₀: why is its catalytic activity in oxidation reactions so different from that of H₄PVMo₁₁O₄₀? Journal of Molecular Catalysis A: Chemical, 356 . pp. 152-157. ISSN 1381-1169

Srivastava, Hemant Kumar ; Chinmayee, Choudhury ; Sastry, G. Narahari (2012) The efficacy of conceptual DFT descriptors and docking scores on the QSAR models of HIV protease inhibitors Medicinal Chemistry, 8 (5). pp. 811-825. ISSN 1573-4064

Chourasia, Mukesh ; Sastry, G. Narahari (2012) The nucleotide, inhibitor and cation binding sites of P-type II ATPases Chemical Biology & Drug Design, 79 (5). pp. 617-627. ISSN 1747-0277

Premkumar, J. Richard ; Vijay, Dolly ; Sastry, G. Narahari (2012) The significance of the alkene size and the nature of the metal ion in metal–alkene complexes: a theoretical study Dalton Transactions, 41 (16). pp. 4965-4975. ISSN 1477-9226

Dinesh Kumar, Ch. ; Naresh Chary, V. ; Dinesh, A. ; Reddy, P. S. ; Srinivas, K. ; Gayatri, G. ; Sastry, G. Narahari ; Prabhakar, S. (2011) Differentiation of isomeric 2-aryldimethyltetrahydro-5-quinolinones by electron ionization and electrospray ionization mass spectrometry Rapid Communications in Mass Spectrometry, 25 (19). pp. 2815-2827. ISSN 0951-4198

Vijay, Dolly ; Sakurai, Hidehiro ; Sastry, G. Narahari (2011) The impact of basis set superposition error on the structure of π-π dimers International Journal of Quantum Chemistry, 111 (9). pp. 1893-1901. ISSN 0020-7608

Nagaraju, M. ; Sastry, G. Narahari (2011) Effect of alkyl substitution on H-bond strength of substituted amide-alcohol complexes Journal of Molecular Modeling, 17 (7). pp. 1801-1816. ISSN 1610-2940

Kumar, Devesh ; Sastry, G. Narahari ; de Visser, Sam P. (2011) Effect of the axial ligand on substrate sulfoxidation mediated by iron (IV)–oxo porphyrin cation radical oxidants Chemistry - A European Journal, 17 (22). pp. 6196-6205. ISSN 0947-6539

Reddy, A. Srinivas ; Jalahalli, Vivek ; Kumar, Sunil ; Garg, Rajni ; Zhang, Xiaoyu ; Sastry, G. Narahari (2011) Analysis of HIV protease binding pockets based on 3D shape and electrostatic potential descriptors Chemical Biology & Drug Design, 77 (2). pp. 137-151. ISSN 1747-0277

Bohari, Mohammed ; Srivastava, Hemant ; Sastry, Garikapati Narahari (2011) Analogue-based approaches in anti-cancer compound modelling: the relevance of QSAR models Organic and Medicinal Chemistry Letters, 1 . Article ID 3. ISSN 2191-2858

Chourasia, Mukesh ; Sastry, G. Madhavi ; Sastry, G. Narahari (2011) Aromatic–aromatic interactions database, A²ID: an analysis of aromatic π-networks in proteins International Journal of Biological Macromolecules, 48 (4). pp. 540-552. ISSN 0141-8130

Kamal, Ahmed ; Shetti, Rajesh V. C. R. N. C. ; Ramaiah, M. Janaki ; Swapna, P. ; Reddy, K. Srinivasa ; Mallareddy, A. ; Rao, M. P. Narasimha ; Chourasia, Mukesh ; Sastry, G. Narahari ; Juvekar, Aarti ; Zingde, Surekha ; Sarma, Pranjal ; Pushpavalli, S. N. C. V. L. ; Pal-Bhadra, Manika (2011) Carbazole–pyrrolo[2,1-c][1,4]benzodiazepine conjugates: design, synthesis, and biological evaluation Medicinal chemistry communications, 2 (8). pp. 780-788. ISSN 2040-2511

Srivastava, Hemant Kumar ; Chourasia, Mukesh ; Kumar, Devesh ; Sastry, G. Narahari (2011) Comparison of computational methods to model DNA minor groove binders Journal of Chemical Information and Modeling, 51 (3). pp. 558-571. ISSN 1549-9596

Reddy, B. Ravindra ; Rani, T. Sobha ; Bhavani, S. Durga ; Bapi, Raju S. ; Sastry, G. Narahari (2011) Correlating binding site residues of the protein and ligand features to its functionality In: International Conference on Swarm, Evolutionary, and Memetic Computing SEMCCO 2011: Swarm, Evolutionary, and Memetic Computing, December 19 - 21, Visakhapatnam, Andhra Pradesh, India.

Badrinarayan, Preethi ; Srivani, P. ; Sastry, G. Narahari (2011) Design of 1-arylsulfamido-2-alkylpiperazine derivatives as secreted PLA₂ inhibitors Journal of Molecular Modeling, 17 (4). pp. 817-831. ISSN 1610-2940

Sharma, Bhaskar ; Rao, J. Srinivasa ; Sastry, G. Narahari (2011) Effect of solvation on ion binding to imidazole and methylimidazole The Journal of Physical Chemistry A, 115 (10). pp. 1971-1984. ISSN 1089-5639

Hussain, M. Althaf ; Soujanya, Yarasi ; Sastry, G. Narahari (2011) Evaluating the efficacy of amino acids as CO₂ capturing agents: a first principles investigation Environmental Science & Technology, 45 (19). pp. 8582-8588. ISSN 0013-936X

Shukur, Mohammed Hussein ; Rani, T. Sobha ; Bhavani, S. Durga ; Sastry, G. Narahari ; Raju, Surampudi Bapi (2011) Local and global intrinsic dimensionality estimation for better chemical space representation In: International Workshop on Multi-disciplinary Trends in Artificial Intelligence MIWAI 2011: Multi-disciplinary Trends in Artificial Intelligence, December 07 - 09, 2011, Hyderabad, India.

Umadevi, Deivasigamani ; Sastry, G. Narahari (2011) Molecular and ionic interaction with graphene nanoflakes: a computational investigation of CO₂, H₂O, Li, Mg, Li⁺, and Mg²⁺ interaction with polycyclic aromatic hydrocarbons The Journal of Physical Chemistry C, 115 (19). pp. 9656-9667. ISSN 1932-7447

Latifi, Reza ; Tahsini, Laleh ; Kumar, Devesh ; Sastry, G. Narahari ; Nam, Wonwoo ; de Visser, Sam P. (2011) Oxidative properties of a nonheme Ni(II)(O₂) complex: reactivity patterns for C–H activation, aromatic hydroxylation and heteroatom oxidation Chemical Communications, 47 (38). pp. 10674-10676. ISSN 1359-7345

Vidadala, Srinivasa Rao ; Gayatri, Gaddamannugu ; Sastry, G. Narahari ; Hotha, Srinivas (2011) Propargyl/methyl furanosides as potential glycosyl donors Chemical Communications, 47 (35). pp. 9906-9908. ISSN 1359-7345

Umadevi, Deivasigamani ; Sastry, G. Narahari (2011) Quantum mechanical study of physisorption of nucleobases on carbon materials: graphene versus carbon nanotubes The Journal of Physical Chemistry Letters, 2 (13). pp. 1572-1576. ISSN 1948-7185

Badrinarayan, Preethi ; Sastry, G. Narahari (2011) Sequence, structure, and active site analyses of p38 MAP kinase: exploiting DFG-out conformation as a strategy to design new type II leads Journal of Chemical Information and Modeling, 51 (1). pp. 115-129. ISSN 1549-9596

Rao, A. Sankara ; Bhavani, S. Durga ; Rani, T. Sobha ; Bapi, Raju S. ; Sastry, G. Narahari (2011) Study of diversity and similarity of large chemical databases using tanimoto measure In: Computer Networks and Intelligent Computing, Communications in Computer and Information Science.

Srivastava, Hemant Kumar ; Sastry, G. Narahari (2011) Viability of clathrate hydrates as CO₂ capturing agents: a theoretical study The Journal of Physical Chemistry A, 115 (26). pp. 7633-7637. ISSN 1089-5639

Badrinarayan, P. ; Sastry, G. Narahari (2011) Virtual high throughput screening in new lead identification Combinatorial Chemistry & High Throughput Screening, 14 (10). pp. 840-860. ISSN 1386-2073

Mahadevi, A. Subha ; Sastry, G. Narahari (2011) A theoretical study on interaction of cyclopentadienyl ligand with alkali and alkaline earth metals The Journal of Physical Chemistry B, 115 (4). pp. 703-710. ISSN 1520-6106

Mahadevi, A. Subha ; Neelaa, Y. Indra ; Sastry, G. Narahari (2011) A theoretical study on structural, spectroscopic and energetic properties of acetamide clusters [CH₃CONH₂] (n = 1–15) Physical Chemistry Chemical Physics, 13 . pp. 15211-15220. ISSN 1463-9076

Nagaraju, M. ; Sastry, G. Narahari (2010) Comparative study on formamide-water complex International Journal of Quantum Chemistry, 110 (10). pp. 1994-2003. ISSN 0020-7608

Neela, Y. Indra ; Mahadevi, A. Subha ; Sastry, G. Narahari (2010) Hydrogen bonding in water clusters and their ionized counterparts The Journal of Physical Chemistry B, 114 (51). pp. 17162-17171. ISSN 1520-6106

Kamal, Ahmed ; Bharathi, E. Vijaya ; Ramaiah, M. Janaki ; Dastagiri, D. ; Reddy, J. Surendranadha ; Viswanath, A. ; Sultana, Farheen ; Pushpavalli, S. N. C. V. L. ; Pal-Bhadra, Manika ; Srivastava, Hemant Kumar ; Sastry, G. Narahari ; Juvekar, Aarti ; Sen, Subrata ; Zingde, Surekha (2010) Quinazolinone linked pyrrolo[2,1-c][1,4]benzodiazepine (PBD) conjugates: design, synthesis and biological evaluation as potential anticancer agents Bioorganic & Medicinal Chemistry, 18 (2). pp. 526-542. ISSN 0968-0896

Karamzadeh, Baharan ; Kumar, Devesh ; Sastry, G. Narahari ; de Visser, Sam P. (2010) Steric factors override thermodynamic driving force in regioselectivity of proline hydroxylation by prolyl-4-hydroxylase enzymes The Journal of Physical Chemistry A, 114 (50). pp. 13234-13243. ISSN 1089-5639

Sirisha, B. ; Narsaiah, B. ; Yakaiah, T. ; Gayatri, G. ; Sastry, G. Narahari ; Prasad, M. Raghu ; Rao, A. Raghuram (2010) Synthesis and theoretical studies on energetics of novel N- and O- perfluoroalkyl triazole tagged thienopyrimidines – their potential as adenosine receptor ligands European Journal of Medicinal Chemistry, 45 (5). pp. 1739-1745. ISSN 0223-5234

Kamal, Ahmed ; Shankaraiah, Nagula ; Reddy, Ch. Ratna ; Prabhakar, S. ; Markandeya, Nagula ; Srivastava, Hemant Kumar ; Sastry, G. Narahari (2010) Synthesis of bis-1,2,3-triazolo-bridged unsymmetrical pyrrolobenzodiazepine trimers via ‘click’ chemistry and their DNA-binding studies Tetrahedron, 66 (29). pp. 5498-5506. ISSN 0040-4020

Kamal, Ahmed ; Reddy, K. Srinivasa ; Khan, M. Naseer A. ; Shetti, Rajesh V. C. R. N. C. ; Ramaiah, M. Janaki ; Pushpavalli, S. N. C. V. L. ; Srinivas, Chatla ; Pal-Bhadra, Manika ; Chourasia, Mukesh ; Sastry, G. Narahari ; Juvekar, Aarti ; Zingde, Surekha ; Barkume, Madan (2010) Synthesis, DNA-binding ability and anticancer activity of benzothiazole/benzoxazole–pyrrolo[2,1-c][1,4]benzodiazepine conjugates Bioorganic & Medicinal Chemistry, 18 (13). pp. 4747-4761. ISSN 0968-0896

Kumar, Devesh ; Karamzadeh, Baharan ; Sastry, G. Narahari ; de Visser, Sam P. (2010) What factors influence the rate constant of substrate epoxidation by compound I of cytochrome P450 and analogous iron (IV)-oxo oxidants? Journal of the American Chemical Society, 132 (22). pp. 7656-7667. ISSN 0002-7863

Vijay, Dolly ; Sastry, G. Narahari (2010) The cooperativity of cation–π and π–π interactions Chemical Physics Letters, 485 (1-3). pp. 235-242. ISSN 0009-2614

Wei, Yin ; Sateesh, Bandaru ; Maryasin, Boris ; Sastry, G. Narahari ; Zipse, Hendrik (2009) The performance of computational techniques in locating the charge separated intermediates in organocatalytic transformations Journal of Computational Chemistry, 30 (16). pp. 2617-2624. ISSN 0192-8651

Rao, M. Rajeswara ; Gayatri, G. ; Kumar, Amit ; Sastry, G. Narahari ; Ravikanth, M. (2009) Cyclotriphosphazene ring as a platform for multiporphyrin assemblies Chemistry - A European Journal, 15 (14). pp. 3488-3496. ISSN 0947-6539

Gayatri, Gaddamanugu ; Sastry, G. Narahari (2009) Estimating regio and stereoselectivity in [4+2] cycloadditions of vinyl-substituted cyclic dienes with maleic anhydride The Journal of Physical Chemistry A, 113 (43). pp. 12013-12021. ISSN 1089-5639

Rao, J. Srinivasa ; Zipse, Hendrik ; Sastry, G. Narahari (2009) Explicit solvent effect on cation− π interactions: a first principle investigation The Journal of Physical Chemistry B, 113 (20). pp. 7225-7236. ISSN 1520-6106

Srivani, P. ; Sastry, G. Narahari (2009) Potential choline kinase inhibitors: a molecular modeling study of bis-quinolinium compounds Journal of Molecular Graphics and Modelling, 27 (6). pp. 676-688. ISSN 1093-3263

Kamal, Ahmed ; Rajender, . ; Reddy, D. Rajasekhar ; Reddy, M. Kashi ; Balakishan, G. ; Shaik, T. Basha ; Chourasia, Mukesh ; Sastry, G. Narahari (2009) Remarkable enhancement in the DNA-binding ability of C2-fluoro substituted pyrrolo[2,1-c][1,4]benzodiazepines and their anticancer potential Bioorganic & Medicinal Chemistry, 17 (4). pp. 1557-1572. ISSN 0968-0896

Rao, J. Srinivasa ; Sastry, G. Narahari (2009) Structural and energetic preferences of π, σ, and bidentate cation binding (Li⁺, Na⁺, and Mg²⁺) to aromatic amines (Ph−(CH₂)_n−NH₂, n = 2−5): a theoretical study The Journal of Physical Chemistry A, 113 (18). pp. 5446-5454. ISSN 1089-5639

Nagaraju, M. ; Sastry, G. Narahari (2009) Theoretical studies on inclusion complexes of cyclodextrins The Journal of Physical Chemistry A, 113 (34). pp. 9533-9542. ISSN 1089-5639

Mohapatra, Debendra K. ; Sahoo, Gokarneswar ; Ramesh, Dhondi K. ; Rao, J. Srinivasa ; Sastry, G. Narahari (2009) Total syntheses and absolute stereochemistry of decarestrictines C₁ and C₂ Tetrahedron Letters, 50 (40). pp. 5636-5639. ISSN 0040-4039

Wei, Y. ; Singer, T. ; Mayr, H. ; Sastry, G. Narahari ; Zipse, H. (2008) Assessment of theoretical methods for the calculation of methyl cation affinities Journal of Computational Chemistry, 29 (2). pp. 291-297. ISSN 0192-8651

Rao, J. Srinivasa ; Dinadayalane, T. C. ; Leszczynski, Jerzy ; Sastry, G. Narahari (2008) Comprehensive study on the solvation of mono- and divalent metal cations: Li⁺, Na⁺, K⁺, Be²⁺, Mg²⁺ and Ca²⁺ The Journal of Physical Chemistry A, 112 (50). pp. 12944-12953. ISSN 1089-5639

Rai, Smita ; Gayatri, G. ; Sastry, G. Narahari ; Ravikanth, M. (2008) Effects of meso-substituents and core-modification on photophysical and electrochemical properties of porphyrin–ferrocene conjugates Chemical Physics Letters, 467 (1-3). pp. 179-185. ISSN 0009-2614

Wei, Yin ; Sastry, G. Narahari ; Zipse, Hendrik (2008) Estimating the stereoinductive potential of cinchona alkaloids with a prochiral probe approach Organic Letters, 10 (23). pp. 5413-5416. ISSN 1523-7060

Vijay, Dolly ; Sastry, G. Narahari (2008) Exploring the size dependence of cyclic and acyclic π-systems on cation–π binding Physical Chemistry Chemical Physics, 10 (4). pp. 582-590. ISSN 1463-9076

Gayatri, Gaddamanugu ; Soujanya, Yarasi ; Fernandez, Israel ; Frenking, Gernot ; Sastry, G. Narahari (2008) Further shortening of the C-C single bond in substituted tetrahedranyl tetrahedrane systems: an energy decomposition analysis The Journal of Physical Chemistry A, 112 (50). pp. 12919-12924. ISSN 1089-5639

Wei, Yin ; Sastry, G. Narahari ; Zipse, Hendrik (2008) Methyl cation affinities of commonly used organocatalysts Journal of the American Chemical Society, 130 (11). pp. 3473-3477. ISSN 0002-7863

Ravindra, G. K. ; Achaiah, G. ; Sastry, G. Narahari (2008) Molecular modeling studies of phenoxypyrimidinyl imidazoles as p38 kinase inhibitors using QSAR and docking European Journal of Medicinal Chemistry, 43 (4). pp. 830-838. ISSN 0223-5234

Vijay, Dolly ; Zipse, Hendrik ; Sastry, G. Narahari (2008) On the cooperativity of cation−π and hydrogen bonding interactions The Journal of Physical Chemistry B, 112 (30). pp. 8863-8867. ISSN 1520-6106

Reddy, A. Srinivas ; Amarnath, H. S. Durga ; Bapi, Raju S. ; Sastry, G. Madhavi ; Sastry, G. Narahari (2008) Protein ligand interaction database (PLID) Computational Biology and Chemistry, 32 (5). pp. 387-390. ISSN 1476-9271

Ramanjaneyulu, G. S. ; Prabhakar, S. ; Bhaskar, G. ; Venkatesham, A. ; Nagaiah, K. ; Rao, R. Nageswara ; Soujanya, Y. ; Sastry, G. Narahari (2007) Differentiation of diastereomeric N-aryltetrahydropyrano/tetrahydrofuranochromenylamines under electron ionization and chemical ionization conditions Rapid Communications in Mass Spectrometry, 21 (21). pp. 3511-3519. ISSN 0951-4198

Reddy, A. Srinivas ; Sastry, G. Madhavi ; Sastry, G. Narahari (2007) Cation-aromatic database Proteins: Structure, Function, and Bioinformatics, 67 (4). pp. 1179-1184. ISSN 0887-3585

Kulkarni, Ravindra G. ; Srivani, Palukuri ; Achaiah, Garlapati ; Sastry, G. Narahari (2007) Strategies to design pyrazolyl urea derivatives for p38 kinase inhibition: a molecular modeling study Journal of Computer-Aided Molecular Design, 21 (4). pp. 155-166. ISSN 0920-654X

Sateesh, B. ; Reddy, A. Srinivas ; Sastry, G. Narahari (2007) Towards design of the smallest planar tetracoordinate carbon and boron systems Journal of Computational Chemistry, 28 (1). pp. 335-343. ISSN 0192-8651

Reddy, A. Srinivas ; Zipse, Hendrik ; Sastry, G. Narahari (2007) Cation− π interactions of bare and coordinatively saturated metal ions: contrasting structural and energetic characteristics The Journal of Physical Chemistry B, 111 (39). pp. 11546-11553. ISSN 1520-6106

Soujanya, Y. ; Punnagai, M. ; Sateesh, B. ; Sastry, G. Narahari (2007) DFT study of core-modified porphyrin isomers International Journal of Quantum Chemistry, 107 (1). pp. 134-151. ISSN 0020-7608

Sateesh, B. ; Soujanya, Y. ; Sastry, G. Narahari (2007) Metal ion binding with dehydroannulenes — plausible two-dimensional molecular sieves Journal of Chemical Sciences, 119 (5). pp. 509-515. ISSN 0253-4134

Srivani, P. ; Srinivas, E. ; Raghu, R. ; Sastry, G. Narahari (2007) Molecular modeling studies of pyridopurinone derivatives—potential phosphodiesterase 5 inhibitors Journal of Molecular Graphics and Modelling, 26 (1). pp. 378-390. ISSN 1093-3263

Kamal, Ahmed ; Khan, M. Naseer ; Reddy, K. Srinivasa ; Rohini, K. ; Sastry, G. Narahari ; Sateesh, B. ; Sridhar, B. (2007) Synthesis, structure analysis, and antibacterial activity of some novel 10-substituted 2-(4-piperidyl/phenyl)-5,5-dioxo[1,2,4]triazolo[1,5-b][1,2,4]benzothiadiazine derivatives Bioorganic & Medicinal Chemistry Letters, 17 (19). pp. 5400-5405. ISSN 0960-894X

Soujanya, Y. ; Sastry, G. Narahari (2007) Theoretical elucidation of the antioxidant mechanism of 1,3-dihydro-1-methyl-2H-imidazole-2-selenol (Msel) Tetrahedron Letters, 48 (12). pp. 2109-2112. ISSN 0040-4039

Reddy, A. Srinivas ; Pati, S. Priyadarshini ; Kumar, P. Praveen ; Pradeep, H. N. ; Sastry, G. Narahari (2007) Virtual screening in drug discovery - a computational perspective Current Protein & Peptide Science, 8 (4). pp. 329-351. ISSN 1389-2037

Babu, A. R. Suresh ; Raghunathan, R. ; Gayatri, G. ; Sastry, G. Narahari (2006) A highly regioselective synthesis of 1-n-methyl-spiro-[2,3′“]-oxindole-spiro-[3,2”]indane-1“, 3”-dione-4-arylpyrrolidines through 1,3-dipolar cycloaddition protocol Journal of Heterocyclic Chemistry, 43 (6). pp. 1467-1472. ISSN 0022-152X

Janardhan, S. ; Srivani, P. ; Sastry, G. Narahari (2006) 2D and 3D quantitative structure-activity relationship studies on a series of bis-pyridinium compounds as choline kinase inhibitors QSAR & Combinatorial Science, 25 (10). pp. 860-872. ISSN 1611-020X

Janardhan, S. ; Srivani, P. ; Sastry, G. N. (2006) Choline kinase: an important target for cancer Current Medicinal Chemistry, 13 (10). pp. 1169-1186. ISSN 0929-8673

Dinadayalane, T. C. ; Sastry, G. Narahari ; Leszczynski, Jerzy (2006) Comprehensive theoretical study towards the accurate proton affinity values of naturally occurring amino acids International Journal of Quantum Chemistry, 106 (14). pp. 2920-2933. ISSN 0020-7608

Sastry, G. Narahari (2006) Computational studies on siblings en-route to fullerenes: study of curved polycyclic aromatic hydrocarbons Journal of Molecular Structure: Theochem, 771 (1-3). pp. 141-147. ISSN 0166-1280

Dash, Ranjit ; Moharana, S. S. ; Reddy, A. Srinivas ; Sastry, G. Madhavi ; Sastry, G. Narahari (2006) DSTHO: Database of siRNAs targeted at human oncogenes: a statistical analysis International Journal of Biological Macromolecules, 38 (1). pp. 65-69. ISSN 0141-8130

Sastry, G. Narahari ; Radha Krishna, Palakodety ; Reddy, P. Srinivas ; Narsingam, M. ; Sateesh, B. (2006) Diastereoselective Baylis-Hillman reaction: first use of sugar-derived α,β-unsaturated δ-lactone as chiral Michael acceptor Synlett, 17 (4). 0595-0599. ISSN 0936-5214

Reddy, A. Srinivas ; Vijay, Dolly ; Sastry, G. Madhavi ; Sastry, G. Narahari (2006) From subtle to substantial: role of metal ions on π−π interactions The Journal of Physical Chemistry B, 110 (6). pp. 2479-2481. ISSN 1520-6106

Panda, Gautam ; Mishra, Jitendra K. ; Dinadayalane, T. C. ; Sastry, G. Narahari ; Negi, Devendra S. (2006) Hard-soft acid-base (HSAB) principle and difference in d-orbital configurations of metals explain the regioselectivity of nucleophilic attack to a carbinol in fridles craftsreaction catalyzed by lewis and protonic acids Indian Journal of Chemistry - Section B: Organic and Medicinal Chemistry, 45 (1). pp. 276-287. ISSN 0376-4699

Reddy, Ch. Surendhar ; Vijayasarathy, K. ; Srinivas, E. ; Sastry, G. Madhavi ; Sastry, G. Narahari (2006) Homology modeling of membrane proteins: a critical assessment Computational Biology and Chemistry, 30 (2). pp. 120-126. ISSN 1476-9271

Kulkarni, R. ; Achaiah, G. ; Sastry, G. Narahari (2006) Novel targets for antiinflammatory and antiarthritic agents Current Pharmaceutical Design, 12 (19). pp. 2437-2454. ISSN 1381-6128

Rao, J. Srinivasa ; Sastry, G. Narahari (2006) Proton affinity of five-membered heterocyclic amines: assessment of computational procedures International Journal of Quantum Chemistry, 106 (5). pp. 1217-1224. ISSN 0020-7608

Srinivas, E. ; Murthy, J. N. ; Rao, A. R. R. ; Sastry, G. N. (2006) Recent advances in molecular modeling and medicinal chemistry aspects of phospho-glycoprotein Current Drug Metabolism, 7 (2). pp. 205-217. ISSN 1389-2002

Mishra, Jitendra Kumar ; Rao, J. Srinivasa ; Sastry, G. Narahari ; Panda, Gautam (2006) Regioselective aminoethylation of 1,4-benzodiazepin-2-one under conventional heating and microwave irradiation Tetrahedron Letters, 47 (20). pp. 3357-3360. ISSN 0040-4039

Srivani, P. ; Kiran, K. ; Sastry, G. Narahari (2006) Understanding the structural requirements of triarylethane analogues towards PDE-IV inhibitors: a molecular modeling study Indian Journal of Chemistry - Section A: Inorganic, Physical, Theoretical and Analytical Chemistry, 45 (1). pp. 68-76. ISSN 0376-4710

Vijay, Dolly ; Sastry, G. Narahari (2006) A computational study on Π and σ modes of metal ion binding to heteroaromatics (CH)_5-mX_m and (CH)_6-mX_m (X = N and P): contrasting preferences between nitrogen- and phosphorous-substituted rings The Journal of Physical Chemistry A, 110 (33). pp. 10148-10154. ISSN 1089-5639

Murthy, J. Narashima ; Nagaraju, M. ; Sastry, G. Madhavi ; Rao, A. Raghuram ; Sastry, G. Narahari (2005) Active site acidic residues and structural analysis of modelled human aromatase: a potential drug target for breast cancer Journal of Computer-Aided Molecular Design, 19 (12). pp. 857-870. ISSN 0920-654X

Gayatri, G. ; Sastry, G. Narahari (2005) Bottlenecks in the prediction of regioselectivity of [4 + 2] cycloaddition reactions: an assessment of reactivity descriptors Journal of Chemical Sciences, 117 (5). pp. 573-582. ISSN 0253-4134

Reddy, A. Srinivas ; Sastry, G. Narahari (2005) Cation [M= H⁺, Li⁺, Na⁺, K⁺, Ca²⁺, Mg²⁺, NH⁴⁺, and NMe⁴⁺] interactions with the aromatic motifs of naturally occurring amino acids: a theoretical study The Journal of Physical Chemistry A, 109 (39). pp. 8893-8903. ISSN 1089-5639

Dinadayalane, T. C. ; Gayatri, G. ; Sastry, G. Narahari ; Leszczynski, Jerzy (2005) Competitive Diels-Alder reactions: cyclopentadiene and phospholes with butadiene The Journal of Physical Chemistry A, 109 (41). pp. 9310-9323. ISSN 1089-5639

Vijay, Dolly ; Sastry, G. Narahari (2005) Peculiar basis set dependence of the energetics of C₂S₂H₂2 isomers. In search of adequate and affordable basis set for routine calculations Journal of Molecular Structure: THEOCHEM, 732 (1-3). pp. 71-78. ISSN 0166-1280

Chourasia, Mukesh ; Sastry, G. Madhavi ; Sastry, G. Narahari (2005) Proton binding sites and conformational analysis of H⁺K⁺-ATPase Biochemical and Biophysical Research Communications, 336 (3). pp. 961-966. ISSN 0006-291X

Vijay, Dolly ; Sastry, G. Narahari (2005) Relative energies of C₂O₂H₂ isomers and their ionized counterparts: possibility of bond stretch isomerism Journal of Molecular Structure: Theochem, 714 (2-3). pp. 199-207. ISSN 0166-1280

Bhargavi, Rayavarapu ; Sastry, G. Madhavi ; Murty, U. Suryanarayana ; Sastry, G. Narahari (2005) Structural and active site analysis of plasmepsins of Plasmodium falciparum: potential anti-malarial targets International Journal of Biological Macromolecules, 37 (1-2). pp. 73-84. ISSN 0141-8130

Punnagai, M. ; Sateesh, B. ; Sastry, G. Narahari (2005) A density functional theory study on the porphyrin isomers: effect of meso-bridge length, relative stabilities, cis-trans isomerism Arkivoc, 2005 (3). pp. 258-283. ISSN 1424-6376

Chandrasekhar, Vadapalli ; Nagendran, Selvarajan ; Azhakar, Ramachandran ; Kumar, Murugaeson Ravi ; Srinivasan, Alagar ; Ray, Kallol ; Chandrashekar, Tavarekere K. ; Madhavaiah, C. ; Verma, Sandeep ; Priyakumar, U. Deva ; Sastry, G. Narahari (2005) A lipophilic hexaporphyrin assembly supported on a stannoxane core Journal of the American Chemical Society, 127 (8). pp. 2410-2411. ISSN 0002-7863

Punnagai, M. ; Sastry, G. Narahari (2004) Theoretical study on the structure and stability of ring inverted porphyrin isomers Journal of Molecular Structure: Theochem, 684 (1-3). pp. 21-28. ISSN 0166-1280

Punnagai, M. ; Joseph, Saju ; Sastry, G. Narahari (2004) A theoretical study of porphyrin isomers and their core-modified analogues: cis-trans isomerism, tautomerism and relative stabilities Journal of Chemical Sciences, 116 (5). pp. 271-283. ISSN 0253-4134

Bindu, P. Hima ; Sastry, G. Madhavi ; Sastry, G. Narahari (2004) Characterization of calcium and magnesium binding domains of human 5-lipoxygenase Biochemical and Biophysical Research Communications, 320 (2). pp. 461-467. ISSN 0006-291X

Priyakumar, U. Deva ; Punnagai, M. ; Sastry, G. Narahari (2004) Facile valence isomerization among bis(silacyclopropenyl), disila(Dewar benzene) and disilabenzvalene Journal of Organometallic Chemistry, 689 (7). pp. 1284-1287. ISSN 0022-328X

Priyakumar, U. Deva ; Punnagai, M. ; Krishna Mohan, G. P. ; Sastry, G. Narahari (2004) A computational study of cation–π interactions in polycyclic systems: exploring the dependence on the curvature and electronic factors Tetrahedron, 60 (13). pp. 3037-3043. ISSN 0040-4020

Priyakumar, U. Deva ; Reddy, A. Srinivas ; Sastry, G. Narahari (2004) The design of molecules containing planar tetracoordinate carbon Tetrahedron Letters, 45 (12). pp. 2495-2498. ISSN 0040-4039

Punnagai, M. ; Dinadayalane, T. C. ; Sastry, G. Narahari (2004) Density functional theory study of the Diels–Alder reactivities of [b]-annelated cyclic five-membered dienes Journal of Physical Organic Chemistry, 17 (2). pp. 152-161. ISSN 0894-3230

Narashimamurthy, J. ; Rao, A. R. R. ; Sastry, G. (2004) Aromatase inhibitors: a new paradigm in breast cancer treatment Current Medicinal Chemistry - Anti-Cancer Agents, 4 (6). pp. 523-534. ISSN 1568-0118

Vijay, Dolly ; Priyakumar, U. Deva ; Sastry, G. Narahari (2004) Basis set and method dependence of the relative energies of C₂S₂H₂ isomers Chemical Physics Letters, 383 (1-2). pp. 192-197. ISSN 0009-2614

Priyakumar, U. Deva ; Sastry, G. Narahari (2004) C₂₁H₉^Z (Z=−3 to +3): a theoretical study on the redox behaviour of C₃ symmetric fragment of C₆₀ Journal of Molecular Structure: Theochem, 674 (1-3). pp. 69-75. ISSN 0166-1280

Dinadayalane, T. C. ; Deepa, S. ; Reddy, A. Srinivas ; Sastry, G. Narahari (2004) Density functional theory study on the effect of substitution and ring annelation to the rim of corannulene The Journal of Organic Chemistry, 69 (23). pp. 8111-8114. ISSN 0022-3263

Priyakumar, U. Deva ; Sastry, G. Narahari (2004) Design of neutral hydrocarbons having a planar tetracoordinate carbon IJCA - International Journal of Computer Applications, 43A (3). pp. 455-457. ISSN 0975-8887

Dinadayalane, T. C. ; Priyakumar, U. Deva ; Sastry, G. Narahari (2004) Exploration of C₆H₆ potential energy surface: a computational effort to unravel the relative stabilities and synthetic feasibility of new benzene isomers The Journal of Physical Chemistry A, 108 (51). pp. 11433-11448. ISSN 1089-5639

Sastry, G. Narahari (2004) Organic chemists conquer the synthesis of C₆₀ ChemInform, 35 (30). No pp. given.. ISSN 0931-7597

Bindu, P. Hima ; Sastry, G. Madhavi ; Murty, U. Suryanarayana ; Sastry, G. Narahari (2004) Structural and conformational changes concomitant with the E1–E2 transition in H⁺K⁺-ATPase: a comparative protein modeling study Biochemical and Biophysical Research Communications, 319 (2). pp. 312-320. ISSN 0006-291X

Priyakumar, U. Deva ; Sastry, G. Narahari (2004) A system with three contiguous planar tetracoordinate carbons is viable: a computational study on a C₆H₆²⁼ isomer Tetrahedron Letters, 45 (7). pp. 1515-1517. ISSN 0040-4039

Dinadayalane, T. C. ; Deepa, S. ; Sastry, G. Narahari (2003) Is peri hydrogen repulsion responsible for flattening buckybowls? The effect of ring annelation to the rim of corannulene Tetrahedron Letters, 44 (24). pp. 4527-4529. ISSN 0040-4039

Dinadayalane, T. C. ; Punnagai, M. ; Sastry, G. Narahari (2003) A theoretical study on cycloaddition reactions between [c]-annelated heterocyclic five-membered dienes and acetylene Journal of Molecular Structure: Theochem, 626 (1-3). pp. 247-262. ISSN 0166-1280

Geetha, K. ; Dinadayalane, T. C. ; Sastry, G. Narahari (2003) Effect of methyl and vinyl substitution on the geometries, relative stabilities and Diels-Alder reactivities of phospholes: a DFT study Journal of Physical Organic Chemistry, 16 (5). pp. 298-305. ISSN 0894-3230

Priyakumar, U. Deva ; Sastry, G. Narahari (2003) Measures to evaluate heteroaromaticity and their limitations: story of skeletally substituted benzenes Journal of Chemical Sciences, 115 (1). pp. 49-66. ISSN 0253-4134

Dinadayalane, T. C. ; Geetha, K. ; Sastry, G. Narahari (2003) Ab initio and density functional theory (DFT) study on [1,5] sigmatropic rearrangements in pyrroles, phospholes, and siloles and their Diels−Alder reactivities The Journal of Physical Chemistry A, 107 (28). pp. 5479-5487. ISSN 1089-5639

Priyakumar, U. Deva ; Sastry, G. Narahari (2003) Cation-π interactions of curved polycyclic systems: M+ (M=Li and Na) ion complexation with buckybowls Tetrahedron Letters, 44 (32). pp. 6043-6046. ISSN 0040-4039

Dinadayalane, T. C. ; Sastry, G. Narahari (2003) Density functional theory study on dimerizations of phospholes Organometallics, 22 (26). pp. 5526-5533. ISSN 0276-7333

Dinadayalane, T. C. ; Sastry, G. Narahari (2003) Isolated pentagon rule in buckybowls: a computational study on thermodynamic stabilities and bowl-to-bowl inversion barriers Tetrahedron, 59 (42). pp. 8347-8351. ISSN 0040-4020

Geetha, K. ; Sastry, G. Narahari (2003) Methyl and vinyl substituted 1H-, 2H-, and 3H-phospholes and their Diels-Alder reactions with ethylene: a semiempirical AM1 study Indian Journal of Chemistry - Section A: Inorganic, Physical, Theoretical and Analytical Chemistry, 42A (1). pp. 11-18. ISSN 0376-4710

Saieswari, A. ; Priyakumar, U. Deva ; Sastry, G. Narahari (2003) On the use of NICS criterion to evaluate aromaticity in heteroaromatics involving III and IV row main group elements Journal of Molecular Structure: THEOCHEM, 663 (1-3). pp. 145-148. ISSN 0166-1280

Dinadayalane, Tandapani C. ; Sastry, G. Narahari (2002) DFT study on the cycloaddition reactions of [c]-annelated carbo- and heterocyclic five-membered dienes with ethylene Journal of Chemical Soceity, Perkin Transactions 2 (11). pp. 1902-1908. ISSN 1472-779X

Dinadayalane, T. C. ; Vijaya, R. ; Smitha, A. ; Sastry, G. Narahari (2002) Diels-Alder reactivity of butadiene and cyclic five-membered dienes ((CH)₄X, X = CH₂, SiH₂, O, NH, PH, and S) with ethylene: a benchmark study The Journal of Physical Chemistry A, 106 (8). pp. 1627-1633. ISSN 1089-5639

Vijaya, R ; Dinadayalane, T. C. ; Sastry, G. Narahari (2002) Diels–Alder reactions between cyclic five-membered dienes and acetylene Journal of Molecular Structure: Theochem, 589 . pp. 291-299. ISSN 0166-1280

Priyakumar, U. Deva ; Saravanan, D. ; Sastry, G. Narahari (2002) Isomers of disilabenzene (C₄Si₂H₆): a computational study Organometallics, 21 (22). pp. 4823-4832. ISSN 0276-7333

Dinadayalane, Tandapani C. ; Priyakumar, U. Deva ; Sastry, G. Narahari (2002) Ring closure synthetic strategies toward buckybowls: benzannulation versus cyclopentannulation Journal of Chemical Soceity, Perkin Transactions 2 (1). pp. 94-101. ISSN 1472-779X

Priyakumar, U. Deva ; Sastry, G. Narahari (2002) Theoretical study of silabenzene and its valence isomers Organometallics, 21 (7). pp. 1493-1499. ISSN 0276-7333

Dinadayalane, T. C. ; Sastry, G. Narahari (2002) An assessment of semiempirical (MNDO, AM1 and PM3) methods to model buckybowls Journal of Molecular Structure: Theochem, 579 (1-3). pp. 63-72. ISSN 0166-1280

Priyakumar, U. Deva ; Dinadayalane, T. C. ; Sastry, G. Narahari (2002) A computational study of the valence isomers of benzene and their group V hetero analogs New Journal of Chemistry, 26 (3). pp. 347-353. ISSN 1144-0546

Dhevi, D. Manjula ; Priyakumar, U. Deva ; Sastry, G. Narahari (2002) The effect of bulky group substitution on the skeleton, geometries, relative energies and the reactivities of silabenzene valence isomers Journal of Molecular Structure: THEOCHEM, 618 (3). pp. 173-179. ISSN 0166-1280

Vijaya, R ; Sastry, G. Narahari (2002) A theoretical study of intramolecular Diels–Alder reactions, diene–(CH₂)_n–dienophile (n=1, 2, 3 and 4) Journal of Molecular Structure: Theochem, 618 (3). pp. 201-208. ISSN 0166-1280

Priyakumar, U. Deva ; Sastry, G. Narahari (2002) A theoretical study of the structures, energetics, stabilities, reactivities, and out-of-plane distortive tendencies of skeletally substituted benzenes (CH)₅XH and (CH)₄(XH)₂ (X = B^-, N⁺, Al^-, Si, P⁺, Ga^-, Ge, and As⁺) The Journal of Organic Chemistry, 67 (1). pp. 271-281. ISSN 0022-3263

Sastry, G. Narahari (2001) A revised look at π-electron delocalization in benzene Current Science, 81 (10). pp. 1288-1290. ISSN 0011-3891

Priyakumar, U. Deva ; Sastry, G. Narahari (2001) First ab initio and density functional study on the structure, bowl-to-bowl inversion barrier, and vibrational spectra of the elusive C_3v-Symmetric Buckybowl: sumanene, C₂₁H₁₂ The Journal of Physical Chemistry A, 105 (18). pp. 4488-4494. ISSN 1089-5639

Priyakumar, U. Deva ; Sastry, G. Narahari (2001) Heterobuckybowls: a theoretical study on the structure, bowl-to-bowl inversion barrier, bond length alternation, structure-inversion barrier relationship, stability, and synthetic feasibility The Journal of Organic Chemistry, 66 (20). pp. 6523-6530. ISSN 0022-3263

Priyakumar, U. Deva ; Dinadayalane, T. C. ; Narahari Sastry, G. (2001) Structures, energetics and vibrational spectra of the valence isomers of phosphinine. An ab initio and DFT study Chemical Physics Letters, 336 (3-4). pp. 343-348. ISSN 0009-2614

Dinadayalane, T. C ; Sastry, G. Narahari (2001) Synthetic strategies toward buckybowls and C60: benzannulation is remarkably facile compared to cyclopentannulation Tetrahedron Letters, 42 (36). pp. 6421-6423. ISSN 0040-4039

Priyakumar, U. Deva ; Sastry, G. Narahari (2001) Tailoring the curvature, bowl rigidity and stability of heterobuckybowls: theoretical design of synthetic strategies towards heterosumanenes Journal of Molecular Graphics and Modelling, 19 (2). pp. 266-269. ISSN 1093-3263

Dinadayalane, T. C. ; Priyakumar, U. Deva ; Sastry, G. Narahari (2001) Theoretical studies on the effect of sequential benzannulation to corannulene Journal of Molecular Structure: Theochem, 543 (1-3). pp. 1-10. ISSN 0166-1280

Priyakumar, U. Deva ; Sastry, G. Narahari (2001) Theory provides a clue to accomplish the synthesis of sumanene, C₂₁H₁₂, the prototypical C_3v-buckybowl Tetrahedron Letters, 42 (7). pp. 1379-1381. ISSN 0040-4039

Priyakumar, U. Deva ; Dinadayalane, T. C. ; Sastry, G. Narahari (2001) An ab initio and DFT study of the valence isomers of pyridine Chemical Physics Letters, 337 (4-6). pp. 361-367. ISSN 0009-2614

Sastry, G. Narahari ; Priyakumar, U. Deva (2001) The role of heteroatom substitution in the rigidity and curvature of buckybowls. A theoretical study Journal of the Chemical Society, Perkin Transactions 2 (1). pp. 30-40. ISSN 1472-779X

Bally, Thomas ; Bernhard, Stefan ; Matzinger, Stephan ; Roulin, Jean-Luc ; Sastry, G. Narahari ; Truttmann, Leo ; Zhu, Zhendong ; Marcinek, Andrzej ; Adamus, Jan ; Kaminski, Rafal ; Gebicki, Jerzy ; Williams, Ffrancon ; Chen, Guo-Fei ; Fülscher, Markus P. (2000) The radical cation of syn-tricyclooctadiene and its rearrangement products Chemistry - A European Journal, 6 (5). pp. 858-868. ISSN 0947-6539

Sastry, G. Narahari ; Prakash Rao, H. Surya ; Priyakumar, U. Deva ; Bednarek, Pawel (2000) Effect of substitution on the curvature and bowl-to-bowl inversion barrier of bucky-bowls. Study of mono-substituted corannulenes (C₁₉XH₁₀, X = B⁻, N⁺, P⁺ and Si) Chemical Communications (10). pp. 843-844. ISSN 1359-7345

Priyakumar, U. Deva ; Sastry, G. Narahari (2000) Structure, stability and reactivity parameters of (CH) ₈ isomers and their cation and anion radical counterparts : a theoretical study Indian Journal of Chemistry - Section A: Inorganic, Physical, Theoretical and Analytical Chemistry, 32A . pp. 92-99. ISSN 0376-4710

Priyakumar, U. Deva ; Sastry, G. Narahari (2000) Structures, energetics, relative stabilities, and out-of-plane distortivities of skeletally disubstituted benzenes, (CH)₄X₂ (X = N, P, C^-, Si^-, O⁺, and S⁺): an ab initio and DFT study Journal of the American Chemical Society, 122 (45). pp. 11173-11181. ISSN 0002-7863

Barone, Vincenzo ; Rega, Nadia ; Bally, Thomas ; Sastry, G. Narahari (1999) Ring-opening reaction of cyclobutene radical cation: effect of solvent on competing pathways The Journal of Physical Chemistry A, 103 (2). pp. 217-219. ISSN 1089-5639

Sastry, G. Narahari ; Bally, Thomas ; Hrouda, Vojtech ; Carsky, Petr (1998) The C₄H₆^•+ potential energy surface. 1. The ring-opening reaction of cyclobutene radical cation and related rearrangements Journal of the American Chemical Society, 120 (36). pp. 9323-9334. ISSN 0002-7863

Hrouda, Vojtěch ; Čársky, Petr ; Ingr, Marek ; Chval, Zdenek ; Sastry, G. Narahari ; Bally, Thomas (1998) The C₄H₆^•+ potential energy surface. 2. The reaction of ethylene radical cation with acetylene The Journal of Physical Chemistry A, 102 (46). pp. 9297-9307. ISSN 1089-5639

Sastry, G. Narahari ; Shaik, Sason (1998) Mechanistic crossover induced by steric hindrance: a theoretical study of electron transfer and substitution mechanisms of cyanoformaldehyde anion radical and alkyl halides Journal of the American Chemical Society, 120 (9). pp. 2131-2145. ISSN 0002-7863

Shaik, Sason ; Danovich, David ; Sastry, G. Narahari ; Ayala, Philippe Y. ; Schlegel, H. Bernhard (1997) Dissociative electron transfer, substitution, and borderline mechanisms in reactions of ketyl radical anions. Differences and difficulties in their reaction paths Journal of the American Chemical Society, 119 (39). pp. 9237-9245. ISSN 0002-7863

Bally, Thomas ; Sastry, G. Narahari (1997) Incorrect dissociation behavior of radical ions in density functional calculations The Journal of Physical Chemistry A, 101 (43). pp. 7923-7925. ISSN 1089-5639

Sastry, G. Narahari ; Danovich, David ; Shaik, Sason (1996) Towards the definition of the maximum allowable tightness of an electron transfer transition state in the reactions of radical anions and alkyl halides Angewandte Chemie International Edition, 35 (10). pp. 1098-1100. ISSN 1433-7851

Sastry, G. Narahari ; Shaik, Sason (1996) Structured electron transfer transition state. Valence bond configuration mixing analysis and ab initio calculations of the reactions of formaldehyde radical anion with methyl chloride The Journal of Physical Chemistry, 100 (30). pp. 12241-12252. ISSN 0022-3654

Sastry, G. Narahari ; Reddy, A. Chandrasekhar ; Shaik, Sason (1995) Electron transfer and polar reactions of cyclizable anion radicals: structural consequences of orbital selection rules and chain-length constraints Angewandte Chemie International Edition, 34 (13-14). pp. 1495-1497. ISSN 0570-0833

Reddy, A. Chandrasekhar ; Sastry, G. Narahari ; Shaik, Sason (1995) Electron transfer mechanisms: a mechanistic changeover induced by an intramolecular spacer in a model reaction of the NH₃/C₂H₄˙+pair Journal of the Chemical Society, Perkin Transactions 2 (9). pp. 1717-1719. ISSN 0300-9580

Sastry, G. Narahari ; Shaik, Sason (1995) Stereochemistry and regiochemistry in model electron transfer and substitution reactions of a radical anion with an alkyl halide Journal of the American Chemical Society, 117 (11). pp. 3290-3291. ISSN 0002-7863

Waldman, Amir ; Ruhman, Sanford ; Shaik, Sason ; Sastry, G. Narahari (1994) Coherent photochemistry in solution: impulsive photoselective photolysis of Mn₂(CO)₁₀ Chemical Physics Letters, 230 (1-2). pp. 110-116. ISSN 0009-2614