Generalised canonical-isokinetic ensemble: speeding up multiscale molecular dynamics and coupling with 3D molecular theory of solvation

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1080/08927022.2012.700486
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Affiliation
  1. National Research Council of Canada. Security and Disruptive Technologies
FormatText, Article
SubjectAlanine dipeptides; Computational time; Confined space; Conformational properties; Conformational space; Efficient sampling; Explicit solvents; Flexible model; Ligand molecules; Localisation; MD simulation; Molecular dynamics simulations; Molecular systems; Molecular theory of solvation; Multiple time step; Multiscales; Phase spaces; Picoseconds; Potential of mean force; Reference interaction site models; Solvation forces; Time step; Algorithms; Amino acids; Conformations; Phase space methods; Solvents; Three dimensional computer graphics
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LanguageEnglish
Peer reviewedYes
NPARC number21271824
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Record created2014-04-22
Record modified2020-04-21
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