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Molecular Dynamics with the United-Residue Model of Polypeptide Chains. II. Langevin and Berendsen-Bath Dynamics and Tests on Model α-Helical Systems

The implementation of molecular dynamics (MD) with our physics-based protein united-residue (UNRES) force field, described in the accompanying paper (Khalili et al. J. Phys. Chem. B 2005, 109, 13785), was extended to Langevin dynamics. The equations of motion are integrated by using a simplified sto...

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Detalhes bibliográficos
Main Authors: Khalili, Mey, Liwo, Adam, Jagielska, Anna, Scheraga, Harold A.
Formato: Artigo
Idioma:Inglês
Publicado em: 2005
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2564622/
https://ncbi.nlm.nih.gov/pubmed/16852728
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp058007w
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