230 citations · 233 across the 4 of their papers we have counts for
4 papers
Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems
Paraskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani +14
Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as…
Relative Resolution: A Hybrid Formalism for Fluid Mixtures
Aviel Chaimovich, Christine Peter, Kurt Kremer
We show here that molecular resolution is inherently hybrid in terms of relative separation: If molecules are close to each other, they must be characterized by a fine-grained (geo…
Relative Resolution: A Multipole Approximation at Appropriate Distances
Aviel Chaimovich, Kurt Kremer, Christine Peter
Recently, we introduced Relative Resolution as a hybrid formalism for fluid mixtures [1]. The essence of this approach is that it switches molecular resolution in terms or relative…
Computational studies of biomembrane systems: Theoretical considerations, simulation models, and applications
Markus Deserno, Kurt Kremer, Harald Paulsen +2
This chapter summarizes several approaches combining theory, simulation and experiment that aim for a better understanding of phenomena in lipid bilayers and membrane protein syste…