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ABSTRACT:
SUBMITTER: McKiernan KA
PROVIDER: S-EPMC5597441 | biostudies-literature | 2017 Sep
REPOSITORIES: biostudies-literature
McKiernan Keri A KA Husic Brooke E BE Pande Vijay S VS
The Journal of chemical physics 20170901 10
Beta-hairpins are substructures found in proteins that can lend insight into more complex systems. Furthermore, the folding of beta-hairpins is a valuable test case for benchmarking experimental and theoretical methods. Here, we simulate the folding of CLN025, a miniprotein with a beta-hairpin structure, at its experimental melting temperature using a range of state-of-the-art protein force fields. We construct Markov state models in order to examine the thermodynamics, kinetics, mechanism, and ...[more]