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Calculating the sensitivity and robustness of binding free energy calculations to force field parameters

Binding free energy calculations offer a thermodynamically rigorous method to compute protein-ligand binding, and they depend on empirical force fields with hundreds of parameters. We examined the sensitivity of computed binding free energies to the ligand’s electrostatic and van der Waals parameter...

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Bibliographic Details
Main Authors: Rocklin, Gabriel J., Mobley, David L., Dill, Ken A.
Format: Artigo
Language:Inglês
Published: 2013
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3763860/
https://ncbi.nlm.nih.gov/pubmed/24015114
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400315q
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