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Validating the Water Flooding Approach by Comparing It to Grand Canonical Monte Carlo Simulations

The study of the function of proteins on a quantitative level requires consideration of the water molecules in and around the protein. This requirement presents a major computational challenge due to the fact that the insertion of water molecules can have very high activation barrier and would requi...

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Détails bibliographiques
Publié dans:J Phys Chem B
Auteurs principaux: Yoon, Hanwool, Kolev, Vesselin, Warshel, Arieh
Format: Artigo
Langue:Inglês
Publié: 2017
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC5954165/
https://ncbi.nlm.nih.gov/pubmed/28911225
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.7b07726
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