Ontology highlight
ABSTRACT:
SUBMITTER: Piana S
PROVIDER: S-EPMC3497772 | biostudies-literature | 2012 Oct
REPOSITORIES: biostudies-literature
Piana Stefano S Lindorff-Larsen Kresten K Shaw David E DE
Proceedings of the National Academy of Sciences of the United States of America 20120720 44
Advances in simulation techniques and computing hardware have created a substantial overlap between the timescales accessible to atomic-level simulations and those on which the fastest-folding proteins fold. Here we demonstrate, using simulations of four variants of the human villin headpiece, how simulations of spontaneous folding and unfolding can provide direct access to thermodynamic and kinetic quantities such as folding rates, free energies, folding enthalpies, heat capacities, Φ-values, a ...[more]