1.2k citations · 2.2k across the 19 of their papers we have counts for
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cond-mat.stat-mech2015★ 278 cited
Caliber based spectral gap optimization of order parameters (SGOOP) for sampling complex molecular systems
Pratyush Tiwary, B. J. Berne
In modern day simulations of many-body systems much of the computational complexity is shifted to the identification of slowly changing molecular order parameters called collective…
cond-mat.soft2015★ 83 cited
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…