Literature DB >> 25591342

On performance measures for infinite swapping Monte Carlo methods.

J D Doll1, Paul Dupuis2.   

Abstract

We introduce and illustrate a number of performance measures for rare-event sampling methods. These measures are designed to be of use in a variety of expanded ensemble techniques including parallel tempering as well as infinite and partial infinite swapping approaches. Using a variety of selected applications, we address questions concerning the variation of sampling performance with respect to key computational ensemble parameters.

Year:  2015        PMID: 25591342     DOI: 10.1063/1.4904890

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  3 in total

Review 1.  Multiscale implementation of infinite-swap replica exchange molecular dynamics.

Authors:  Tang-Qing Yu; Jianfeng Lu; Cameron F Abrams; Eric Vanden-Eijnden
Journal:  Proc Natl Acad Sci U S A       Date:  2016-10-03       Impact factor: 11.205

2.  Conformational analysis of replica exchange MD: Temperature-dependent Markov networks for FF amyloid peptides.

Authors:  Brajesh Narayan; Colm Herbert; Ye Yuan; Brian J Rodriguez; Bernard R Brooks; Nicolae-Viorel Buchete
Journal:  J Chem Phys       Date:  2018-08-21       Impact factor: 3.488

3.  Comparison of force fields for Alzheimer's A β42: A case study for intrinsically disordered proteins.

Authors:  Martín Carballo-Pacheco; Birgit Strodel
Journal:  Protein Sci       Date:  2016-10-26       Impact factor: 6.725

  3 in total

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