Calculation of Local Water Densities in Biological Systems — A Comparison of Molecular Dynamics Simulations and the 3D-RISM-KH Molecular Theory of Solvation

Water plays a unique role in all living organisms. Not only is it nature’s ubiquitous solvent, but it also actively takes part in many cellular processes. In particular, the structure and properties of interfacial water near biomolecules like proteins are often related to the function of the respect...

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Bibliographic Details
Main Authors: Stumpe, Martin C., Blinov, Nikolay, Wishart, David, Kovalenko, Andriy, Pande, Vijay S.
Format: Artigo
Language:Inglês
Published: 2010
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Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3407544/
https://ncbi.nlm.nih.gov/pubmed/21174421
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp102587q
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