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Error and efficiency of simulated tempering simulations.
Rosta E, Hummer G. Rosta E, et al. J Chem Phys. 2010 Jan 21;132(3):034102. doi: 10.1063/1.3290767. J Chem Phys. 2010. PMID: 20095723 Free PMC article.
We show that the relative gain in efficiency of ST simulations over regular molecular dynamics (MD) or Monte Carlo (MC) simulations is given by the ratio of their reactive fluxes, i.e., the number of transitions between the two states summed over all ST temperatures divide …
We show that the relative gain in efficiency of ST simulations over regular molecular dynamics (MD) or Monte Carlo (MC) simulations is given …
Molecular mechanisms of asymmetric RAF dimer activation.
Jambrina PG, Bohuszewicz O, Buchete NV, Kolch W, Rosta E. Jambrina PG, et al. Among authors: rosta e. Biochem Soc Trans. 2014 Aug;42(4):784-90. doi: 10.1042/BST20140025. Biochem Soc Trans. 2014. PMID: 25109958 Review.
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