84 citations · 239 across the 5 of their papers we have counts for
3 papers · 1 filter
Rare Event Kinetics from Adaptive Bias Enhanced Sampling
Dhiman Ray, Narjes Ansari, Valerio Rizzi +2
We introduce a novel enhanced sampling approach named OPES flooding for calculating the kinetics of rare events from atomistic molecular dynamics simulation. This method is derived…
Charge gradients around dendritic voids cause nanoscale inhomogeneities in liquid water
Tereza Schonfeldova, Nathan Dupertuis, Yixing Chen +5
Water is the matrix of life and is generally considered a homogeneous, uniform, liquid. Recent experiments report that water is instead a two-state liquid. However, subsequently, t…
Water regulates the residence time of Benzamidine in Trypsin
Narjes Ansari, Valerio Rizzi, Michele Parrinello
The process of ligand-protein unbinding is crucial in biophysics. Water is an essential part of any biological system and yet, many aspects of its role remain elusive. Here, we sim…