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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.chem-ph2022
Kinetics of drug release from clay using enhanced sampling methods
Ana Borrego-Sanchez, Jayashrita Debnath, Michele Parrinello
A key step in the development of a new drug is the design of drug-excipient complexes that lead to an optimal drug release kinetics. Computational chemistry, specifically enhanced…