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Motional timescale predictions by molecular dynamics simulations: Case study using proline and hydroxyproline sidechain dynamics
We propose a new approach for force field optimizations which aims at reproducing dynamics characteristics using biomolecular MD simulations, in addition to improved prediction of motionally averaged structural properties available from experiment. As the source of experimental data for dynamics fit...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
BlackWell Publishing Ltd
2014
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4282583/ https://www.ncbi.nlm.nih.gov/pubmed/23818175 http://dx.doi.org/10.1002/prot.24350 |