242 citations · 719 across the 11 of their papers we have counts for
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physics.chem-ph2022★ 84 cited
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…
physics.bio-ph2022★ 75 cited
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…