45 citations · 112 across the 11 of their papers we have counts for
3 papers · 1 filter
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…
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…
Thermodynamics of star polymer solutions: a coarse-grained study
Roberto Menichetti, Andrea Pelissetto, Ferdinando Randisi
We consider a coarse-grained (CG) model with pairwise interactions, suitable to describe low-density solutions of star-branched polymers of functionality . Each macromolecule is…