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How wet should be the reaction coordinate for ligand unbinding?

We use a recently proposed method called Spectral Gap Optimization of Order Parameters (SGOOP) [P. Tiwary and B. J. Berne, Proc. Natl. Acad. Sci. U. S. A. 113, 2839 (2016)], to determine an optimal 1-dimensional reaction coordinate (RC) for the unbinding of a bucky-ball from a pocket in explicit wat...

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Bibliografske podrobnosti
izdano v:J Chem Phys
Main Authors: Tiwary, Pratyush, Berne, B. J.
Format: Artigo
Jezik:Inglês
Izdano: AIP Publishing LLC 2016
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC4975749/
https://ncbi.nlm.nih.gov/pubmed/27497545
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4959969
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