925 citations · 3.1k across the 34 of their papers we have counts for
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Modeling Diffusive Dynamics in Adaptive Resolution Simulation of Liquid Water
Silvina Matysiak, Cecilia Clementi, Matej Praprotnik +2
We present a dual-resolution molecular dynamics (MD) simulation of liquid water employing a recently introduced Adaptive Resolution Scheme (AdResS). The spatially adaptive molecula…
Adaptive Resolution Simulation of Liquid Water
Matej Praprotnik, Luigi Delle Site, Kurt Kremer +2
We present a multiscale simulation of liquid water where a spatially adaptive molecular resolution procedure allows for changing on-the-fly from a coarse-grained to an all-atom rep…
Determination of Interaction Potentials of Amino Acids from Native Protein Structures: Test on Simple Lattice Models
Jort van Mourik, Cecilia Clementi, Amos Maritan +2
We propose a novel method for the determination of the effective interaction potential between the amino acids of a protein. The strategy is based on the combination of a new optim…