CHARMM-GUI PDB manipulator for advanced modeling and simulations of proteins containing nonstandard residues.
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ABSTRACT:
SUBMITTER: Jo S
PROVIDER: S-EPMC4739825 | biostudies-literature | 2014
REPOSITORIES: biostudies-literature
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CHARMM-GUI PDB manipulator for advanced modeling and simulations of proteins containing nonstandard residues.
Jo Sunhwan S Cheng Xi X Islam Shahidul M SM Huang Lei L Rui Huan H Zhu Allen A Lee Hui Sun HS Qi Yifei Y Han Wei W Vanommeslaeghe Kenno K MacKerell Alexander D AD Roux Benoît B Im Wonpil W
Advances in protein chemistry and structural biology 20140824
CHARMM-GUI, http://www.charmm-gui.org, is a web-based graphical user interface to prepare molecular simulation systems and input files to facilitate the usage of common and advanced simulation techniques. Since it is originally developed in 2006, CHARMM-GUI has been widely adopted for various purposes and now contains a number of different modules designed to setup a broad range of simulations including free energy calculation and large-scale coarse-grained representation. Here, we describe func ...[more]
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