Peptide folding simulations.

S Gnanakaran; Hugh Nymeyer; John Portman; Kevin Y Sanbonmatsu; Angel E García

doi:10.1016/s0959-440x(03)00040-x

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Peptide folding simulations.

S Gnanakaran·Hugh Nymeyer·John Portman·Kevin Y Sanbonmatsu·Angel E García

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Abstract

Developments in the design of small peptides that mimic proteins in complexity, recent advances in nanosecond time-resolved spectroscopy methods to study peptides and the development of modern, highly parallel simulation algorithms have come together to give us a detailed picture of peptide folding dynamics. Two newly implemented simulation techniques, parallel replica dynamics and replica exchange molecular dynamics, can now describe directly from simulations the kinetics and thermodynamics of peptide formation, respectively. Given these developments, the simulation community now has the tools to verify and validate simulation protocols and models (forcefields).

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Computer Simulation Models, Chemical Motion Peptides Protein Conformation Protein Folding Protein Structure, Secondary Temperature Time Factors Journal Article Review

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S Gnanakaran, Hugh Nymeyer, John Portman, Kevin Y Sanbonmatsu, Angel E García. 2003. Peptide folding simulations.. https://doi.org/10.1016/s0959-440x(03)00040-x

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