252 citations · 1k across the 43 of their papers we have counts for
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Efficient potential of mean force calculation from multiscale simulations: solute insertion in a lipid membrane
Roberto Menichetti, Kurt Kremer, Tristan Bereau
The determination of potentials of mean force for solute insertion in a membrane by means of all-atom molecular dynamics simulations is often hampered by sampling issues. A multisc…
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
Tristan Bereau, Robert A. DiStasio, Alexandre Tkatchenko +1
Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a co…
In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force
Roberto Menichetti, Kiran H. Kanekal, Kurt Kremer +1
The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficient…