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To facilitate MD simulation analysis of protein NMR relaxation data, we have introduced a quaternion-based rotational velocity rescaling protocol which can enable increased accuracy in predicting relaxation behavior directly from MD simulations without invoking the problematic conventional approach of subtracting out global molecular tumbling effects. Our joint MD-NMR analysis of the human protein FKBP12 have enabled us to quantitatively model the allosteric statistical coupling of spatially distinct conformational transitions which has heretofore not been feasible in many of the more widely studied allosteric systems due to the considerably slower kinetics of those transitions.
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Papers共 85 篇Author StatisticsCo-AuthorSimilar Experts
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Steroids (2023): 109199-109199
JOURNAL OF BIOLOGICAL CHEMISTRYno. 9 (2023): 105159-105159
Bryan Duffy,Lingyun Li,Shijun Lu,Lorie Durocher,Mark Dittmar, Emily Delaney-Baldwin,Deepika Panawennage,David LeMaster,Kristen Navarette,David Spink
Journal of Chemical Theory and Computationno. 5 (2020): 2896-2913
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#Papers: 85
#Citation: 3732
H-Index: 25
G-Index: 60
Sociability: 4
Diversity: 3
Activity: 12
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