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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
We describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2011
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3091370/ https://ncbi.nlm.nih.gov/pubmed/21566696 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100666v |
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