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cond-mat.soft2016★ 35 cited
How wet should be the reaction coordinate for ligand unbinding?
Pratyush Tiwary, B. J. Berne
We use a recently proposed method called Spectral Gap Optimization of Order Parameters (SGOOP) (Tiwary and Berne, Proc. Natl. Acad. Sci 2016, 113, 2839 (2016)), to determine an opt…
cond-mat.soft2016★ 19 cited
Kramers turnover: from energy diffusion to spatial diffusion using metadynamics
Pratyush Tiwary, B. J. Berne
We consider the rate of transition for a particle between two metastable states coupled to a thermal environment for various magnitudes of the coupling strength, using the recently…