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physics.chem-ph2018
Drug-membrane permeability across chemical space
Roberto Menichetti, Kiran H. Kanekal, Tristan Bereau
Unraveling the relation between the chemical structure of small drug-like compounds and their rate of passive permeation across lipid membranes is of fundamental importance for pha…
physics.chem-ph2017★ 26 cited
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…