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Multiplexed-Replica Exchange Molecular Dynamics Method for Protein Folding Simulation

Simulating protein folding thermodynamics starting purely from a protein sequence is a grand challenge of computational biology. Here, we present an algorithm to calculate a canonical distribution from molecular dynamics simulation of protein folding. This algorithm is based on the replica exchange...

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Bibliographic Details
Main Authors: Rhee, Young Min, Pande, Vijay S.
Format: Artigo
Language:Inglês
Published: Biophysical Society 2003
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC1302658/
https://ncbi.nlm.nih.gov/pubmed/12547762
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