Folding Thermodynamics and Mechanism of Five Trp-Cage Variants from Replica-Exchange MD Simulations with RSFF2 Force Field.
作者： Chen-Yang Zhou , Fan Jiang , Yun-Dong Wu
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摘要: To test whether our recently developed residue-specific force field RSFF2 can reproduce the mutational effect on thermal stability of Trp-cage mini-protein and decipher its detailed folding mechanism, we carried out long-time replica-exchange molecular dynamics (REMD) simulations five variants, including TC5b TC10b. Initiated from their unfolded structures, not only well-reproduce experimental structures but also melting temperatures enthalpies reasonably well. For each variant, overall free energy landscape is apparently two-state, some intermediate states be observed when projected more coordinates. We found different variants have same major pathway, well formed PII-helix in state, formation W6-P12/P18/P19 contacts α-helix before transition following most native contacts, final loop formation. The foldi...
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