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Computing free energies of protein conformations from explicit solvent simulations

We report a fully general technique addressing a long standing challenge of calculating conformational free energy differences between various states of a polymer chain from simulations using explicit solvent force fields. The main feature of our method is a special mapping variable, a path coordina...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Cyhoeddwyd yn:Methods
Prif Awduron: Zhuravlev, Pavel I., Wu, Sangwook, Potoyan, Davit A., Rubinstein, Michael, Papoian, Garegin A.
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2010
Pynciau:
Mynediad Ar-lein:https://ncbi.nlm.nih.gov/pmc/articles/PMC4823816/
https://ncbi.nlm.nih.gov/pubmed/20493264
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.ymeth.2010.05.003
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