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Use of multiple picosecond high-mass molecular dynamics simulations to predict crystallographic B-factors of folded globular proteins
Predicting crystallographic B-factors of a protein from a conventional molecular dynamics simulation is challenging, in part because the B-factors calculated through sampling the atomic positional fluctuations in a picosecond molecular dynamics simulation are unreliable, and the sampling of a longer...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Elsevier
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5035356/ https://www.ncbi.nlm.nih.gov/pubmed/27699282 http://dx.doi.org/10.1016/j.heliyon.2016.e00161 |