267 citations · 1.2k across the 51 of their papers we have counts for
3 papers · 1 filter
Chemical potential of liquids and mixtures via Adaptive Resolution Simulation
Animesh Agarwal, Han Wang, Christof Schütte +1
We employ the adaptive resolution approach AdResS, in its recently developed Grand Canonical-like version (GC-AdResS) [Wang et al. Phys.Rev.X 3, 011018 (2013)], to calculate the ex…
Exploring the conformational dynamics of alanine dipeptide in solution subjected to an external electric field: A nonequilibrium molecular dynamics simulation
Han Wang, Christof Schütte, Giovanni Ciccotti +1
In this paper, we investigate the conformational dynamics of alanine dipeptide under an external electric field by nonequilibrium molecular dynamics simulation. We consider the cas…
pH-dependent Response of Coiled Coils: A Coarse-Grained Molecular Simulation Study
Marta Enciso, Christof Schuette, Luigi Delle Site
In a recent work we proposed a coarse-grained methodology for studying the response of peptides when simulated at different values of pH; in this work we extend the methodology to…