Personal tools
You are here: Home The Code Publications year-2016

year-2016

— filed under:

Publications during 2016

Article Reference A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water
 
Article Reference Simulated Solute Tempering in Fully Polarizable Hybrid QM/MM Molecular Dynamics Simulations
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 K to 550 K.
Document Actions
« January 2018 »
January
MoTuWeThFrSaSu
1234567
891011121314
15161718192021
22232425262728
293031