"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
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):