Reducing the Number of Mean-Square Deviation Calculations with Floating Close Structure in Metadynamics

DOI

Biomolecular simulations are computationally expensive. This limits their application in protein folding simulations, protein engineering, drug design and related fields. Enhanced sampling techniques such as metadynamics accelerates slow events in molecular simulation. This and other method apply artificial forces in directions of collective degrees of freedom (aka collective variables). Path collective variables and Property Map collective variables are defined using a series of reference structures of the studied molecular system. They require a huge number of mean square deviation calculations along the simulation. Close Structure algorithm reduces the number of these operations.

Identifier
DOI https://doi.org/10.24435/materialscloud:2019.0021/v1
Related Identifier https://doi.org/10.1063/1.4978296
Related Identifier https://arxiv.org/abs/1801.02362v1
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:yg-cm
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:132
Provenance
Creator Hozzova, Jana; Krenek, Ales; Simkova, Maria; Spiwok, Vojtech
Publisher Materials Cloud
Contributor Hozzova, Jana; Krenek, Ales; Spiwok, Vojtech
Publication Year 2019
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/plain; text/markdown
Discipline Materials Science and Engineering