GTKDynamo: A PyMOL plug-in for QC/MM hybrid potential simulations
نویسندگان
چکیده
منابع مشابه
GTKDynamo: A PyMOL plug-in for QC/MM hybrid potential simulations
Hybrid quantum chemical/molecular mechanical (QCMM) potentials are very powerful tools for molecular simulation. They are especially useful for studying processes in condensed phase systems, such as chemical reactions that involve a relatively localized change in electronic structure and where the surrounding environment contributes to these changes but can be represented with more computationa...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2013
ISSN: 0192-8651
DOI: 10.1002/jcc.23346