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Accurate calculation of side chain packing and free energy with applications to protein molecular dynamics
To address the large gap between time scales that can be easily reached by molecular simulations and those required to understand protein dynamics, we present a rapid self-consistent approximation of the side chain free energy at every integration step. In analogy with the adiabatic Born-Oppenheimer...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Public Library of Science
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6307715/ https://www.ncbi.nlm.nih.gov/pubmed/30589846 http://dx.doi.org/10.1371/journal.pcbi.1006342 |