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Molecular Dynamics with the United-Residue Model of Polypeptide Chains. I. Lagrange Equations of Motion and Tests of Numerical Stability in the Microcanonical Mode

The Lagrange formalism was implemented to derive the equations of motion for the physics-based united-residue (UNRES) force field developed in our laboratory. The C(α…)C(α) and C(α…)SC (SC denoting a side-chain center) virtual-bond vectors were chosen as variables. The velocity Verlet algorithm was...

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Detalhes bibliográficos
Main Authors: Khalili, Mey, Liwo, Adam, Rakowski, Franciszek, Grochowski, Paweł, Scheraga, Harold A.
Formato: Artigo
Idioma:Inglês
Publicado em: 2005
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2563158/
https://ncbi.nlm.nih.gov/pubmed/16852727
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp058008o
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