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Ensemble MD simulations restrained via crystallographic data: Accurate structure leads to accurate dynamics
Currently, the best existing molecular dynamics (MD) force fields cannot accurately reproduce the global free-energy minimum which realizes the experimental protein structure. As a result, long MD trajectories tend to drift away from the starting coordinates (e.g., crystallographic structures). To a...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Wiley-Blackwell
2014
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3970899/ https://ncbi.nlm.nih.gov/pubmed/24452989 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/pro.2433 |
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