MolBridge: a program for identifying nonbonded interactions in small molecules and biomolecular structures

Kumar, Prasun ; Kailasam, Senthilkumar ; Chakraborty, Shaunak ; Bansal, Manju (2014) MolBridge: a program for identifying nonbonded interactions in small molecules and biomolecular structures Journal of Applied Crystallography, 47 (5). pp. 1772-1776. ISSN 1600-5767

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Official URL: http://scripts.iucr.org/cgi-bin/paper?he5663

Related URL: http://dx.doi.org/10.1107/S160057671401468X

Abstract

Identification and analysis of nonbonded interactions within a molecule and with the surrounding molecules are an essential part of structural studies, given the importance of these interactions in defining the structure and function of any supramolecular entity. MolBridge is an easy to use algorithm based purely on geometric criteria that can identify all possible nonbonded interactions, such as hydrogen bond, halogen bond, cation-π, π-π and van der Waals, in small molecules as well as biomolecules. The user can either upload three-dimensional coordinate files or enter the molecular ID corresponding to the relevant database. The program is available in a standalone form and as an interactive web server with Jmol and JME incorporated into it.

Item Type:Article
Keywords:Nonbonded Interactions; Hydrogen Bonds; Cation-π Interactions; π-π Interactions; Small Molecules; Biomolecular Structures; Computer Programs
ID Code:112126
Deposited On:31 Jan 2018 04:09
Last Modified:31 Jan 2018 04:09

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