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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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Bibliographic Details
Published in:J Phys Chem B
Main Authors: Roe, Daniel R., Okur, Asim, Wickstrom, Lauren, Hornak, Viktor, Simmerling, Carlos
Format: Artigo
Language:Inglês
Published: 2007
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Online Access: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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