484 citations · 1.3k across the 19 of their papers we have counts for
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The role of water and steric constraints in the kinetics of cavity-ligand unbinding
Pratyush Tiwary, Jagannath Mondal, Joseph A. Morrone +1
A key factor influencing a drug's efficacy is its residence time in the binding pocket of the host protein. Using atomistic computer simulation to predict this residence time and t…
How hydrophobic drying forces impact the kinetics of molecular recognition
Jagannath Mondal, Joseph A. Morrone, B. J. Berne
A model of protein-ligand binding kinetics in which slow solvent dynamics results from hydrophobic drying transitions is investigated. Molecular dynamics simulations show that solv…
Are hydrodynamic interactions important in the kinetics of hydrophobic collapse?
Jingyuan Li, Joseph A. Morrone, B. J. Berne
We study the kinetics of assembly of two plates of varying hydrophobicity, including cases where drying occurs and water strongly solvates the plate surfaces. The potential of mean…
Nuclear quantum effects in water
Joseph A. Morrone, Roberto Car
In this work, a path integral Car-Parrinello molecular dynamics simulation of liquid water is performed. It is found that the inclusion of nuclear quantum effects systematically im…