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 s...

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Veröffentlicht in:	Journal of computational chemistry Jg. 34; H. 25; S. 2190 - 2196
Hauptverfasser:	Bachega, José Fernando R., Timmers, Luís Fernando S. M., Assirati, Lucas, Bachega, Leonardo R., Field, Martin J., Wymore, Troy
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	United States Blackwell Publishing Ltd 30.09.2013 Wiley Subscription Services, Inc Wiley
Schlagworte:	Biochemistry, Molecular Biology Chemicals graphical plug-in hybrid quantum chemical/molecular mechanical potentials Life Sciences Molecular Dynamics Simulation molecular simulation Molecular structure pDynamo molecular modeling package PyMOL molecular visualization package Python scripting language Quantum Theory Simulation Software Software - standards Structural Biology
ISSN:	0192-8651, 1096-987X, 1096-987X
Online-Zugang:	Volltext
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