期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 112, 期 8, 页码 2456-2465出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp076628e
关键词
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资金
- Biotechnology and Biological Sciences Research Council Funding Source: Medline
Pathways corresponding to the conformational change in nitrogen regulatory protein C are calculated using the CHARMM19 force field with an implicit solvation model. Our analysis employs the discrete path sampling approach to grow a database of local minima and transition states from the potential energy surface that contains kinetically relevant pathways. The pathways with the largest contribution to the phenomenological two-state rate constants are found to exhibit a number of structural features that agree with experimental observations. Further details of the calculated pathways for conformational change may therefore provide useful predictions of how this large-scale motion is achieved.
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