Author
Keywords
Abstract

Web-based user interfaces to scientific applications are important tools that allow researchers to utilize a broad range of software packages with just an Internet connection and a browser. One such interface, CHARMMing (CHARMM interface and graphics), facilitates access to the powerful and widely used molecular software package CHARMM. CHARMMing incorporates tasks such as molecular structure analysis, dynamics, multiscale modeling, and other techniques commonly used by computational life scientists. We have extended CHARMMing's capabilities to include a fragment-based docking protocol that allows users to perform molecular docking and virtual screening calculations either directly via the CHARMMing Web server or on computing resources using the self-contained job scripts generated via the Web interface. The docking protocol was evaluated by performing a series of "re-dockings" with direct comparison to top commercial docking software. Results of this evaluation showed that CHARMMing's docking implementation is comparable to many widely used software packages and validates the use of the new CHARMM generalized force field for docking and virtual screening.

Year of Publication
2014
Journal
Journal of Chemical Information and Modeling
Volume
54
Issue
9
Number of Pages
2612-2620
Date Published
2014 Sep 22
Type of Article
Research Article
ISSN Number
1549-960X
DOI
10.1021/ci500322k
Alternate Journal
J. Chem. Inf. Model.
PMCID
PMC4170817
PMID
25151852
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