Pathways for conformational change in nitrogen regulatory protein C from discrete path sampling.

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.

Citation

Mey Khalili, David J Wales. Pathways for conformational change in nitrogen regulatory protein C from discrete path sampling. The journal of physical chemistry. B. 2008 Feb 28;112(8):2456-65

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PMID: 18247595

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