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Impressum
(c) 2002 BMO

"Modeling Biomolecular Solvation Effects by Hybrid QM/MM Methods"
Magnus Schwörer, Gerald Mathias
Computational Trends in Solvation and Transport in Liquids edited by Godehard Sutmann, Johannes Grotendorst, Gerhard Gompper, Dominik Marx; ISBN 978-3-95806-030-2; Schriften des Forschungszentrums Jülich, IAS Series 28, 2015


Abstract:
The combination of quantum mechanical (QM) methods with molecular mechanics (MM) force fields in QM/MM hybrid simulations is a powerful approach to compute molecular properties or chemical reactions in the condensed phase, e.g. in aqueous solution or in large biomolecular complexes. Many flavors of QM/MM have spawned during the last four decades of development and successful application. We will review the fundamental ideas of QM/MM and important considerations for their practical deployment. Assessment of the accuracy of QM/MM methods and strategies for their advancement are discussed.

BMO authors (in alphabetic order):
Gerald Mathias
Magnus Schwörer

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Letzte Änderung: 2016-09-14 13:34