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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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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2005
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| 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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