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Secondary Structure Bias in Generalized Born Solvent Models: Comparison of Conformational Ensembles and Free Energy of Solvent Polarization from Explicit and Implicit Solvation
The effects of the use of three generalized Born (GB) implicit solvent models on the thermodynamics of a simple polyalanine peptide are studied via comparing several hundred ns of well-converged replica exchange molecular dynamics (REMD) simulations using explicit TIP3P solvent to REMD simulations w...
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| Publicado no: | J Phys Chem B |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2007
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4810457/ https://ncbi.nlm.nih.gov/pubmed/17256983 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp066831u |
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