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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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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2013
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| Fag: | |
| Online adgang: | 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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