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Variational Optimization of an All-Atom Implicit Solvent Force Field to Match Explicit Solvent Simulation Data

[Image: see text] The development of accurate implicit solvation models with low computational cost is essential for addressing many large-scale biophysical problems. Here, we present an efficient solvation term based on a Gaussian solvent-exclusion model (EEF1) for simulations of proteins in aqueou...

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Bibliographic Details
Main Authors: Bottaro, Sandro, Lindorff-Larsen, Kresten, Best, Robert B.
Format: Artigo
Language:Inglês
Published: 2013
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3987920/
https://ncbi.nlm.nih.gov/pubmed/24748852
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400730n
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