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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| Format: | Article |
| Language: | English |
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Elsevier
2016-09-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844016304005 |