title: Simulated Solute Tempering in Fully Polarizable Hybrid QM/MM Molecular Dynamics Simulations.
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.
authors.affiliation: Lehrstuhl für BioMolekulare Optik, Ludwig-Maximilians Universität München , Oettingenstr. 67, 80538 München, Germany.
authors.forename: Magnus
authors.initials: M
authors.lastname: Schwörer
authors.affiliation: Lehrstuhl für BioMolekulare Optik, Ludwig-Maximilians Universität München , Oettingenstr. 67, 80538 München, Germany.
authors.forename: Christoph
authors.initials: C
authors.lastname: Wichmann
authors.affiliation: Lehrstuhl für BioMolekulare Optik, Ludwig-Maximilians Universität München , Oettingenstr. 67, 80538 München, Germany.
authors.forename: Erik
authors.initials: E
authors.lastname: Gawehn
authors.affiliation: Lehrstuhl für BioMolekulare Optik, Ludwig-Maximilians Universität München , Oettingenstr. 67, 80538 München, Germany.
authors.forename: Gerald
authors.initials: G
authors.lastname: Mathias
mesh_terms: D000409:Alanine / Q000737:chemistry*; D004151:Dipeptides / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013696:Temperature
chemical_list: D004151:Dipeptides; D000409:Alanine