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Impressum
(c) 2002 BMO

"Simulated Solute Tempering in Fully Polarizable Hybrid QM/MM Molecular Dynamics Simulations"
Magnus Schwörer, Christoph Wichmann, Erik Gawehn, Gerald Mathias
J. Chem. Theory Comput. 12, 992−999 (2016).


Abstract:
We successfully apply a solute tempering approach, which substantially reduces the large number of temperature rungs required in conventional tempering methods by solvent charge scaling, to hybrid molecular dynamics simulations combining quantum mechanics with molecular mechanics (QM/MM). Specifically, we integrate a combination of density functional theory (DFT) and polarizable MM (PMM) force fields into the simulated solute tempering (SST) concept. We show that the required DFT/PMM-SST weight parameters can be obtained from inexpensive calculations and that for alanine dipeptide (DFT) in PMM water three rungs suffice to cover the temperature range from 300 to 550 K.

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

Assoziierte Projekte:
QM/MM hybrid descriptions of solutes in complex solvents
Polarizable force fields for molecular mechanics from first principles

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Letzte Änderung: 2016-09-14 13:34