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dc.contributor.authorBooth, J.*
dc.contributor.authorVazquez, S.*
dc.contributor.authorMartinez-Nunez, E.*
dc.contributor.authorMarks, Alison J.*
dc.contributor.authorRodgers, J.*
dc.contributor.authorGlowacki, D.R.*
dc.contributor.authorShalashilin, D.V.*
dc.date.accessioned2016-11-21T16:55:34Z
dc.date.available2016-11-21T16:55:34Z
dc.date.issued2014-08
dc.identifier.citationBooth J, Vazquez S, Martinez-Nunez E et al (2014) Recent applications of boxed molecular dynamics: a simple multiscale technique for atomistic simulations. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 372(2021)en_US
dc.identifier.urihttp://hdl.handle.net/10454/10472
dc.descriptionYesen_US
dc.description.abstractIn this article we briefly review the Boxed Molecular Dynamics (BXD) method, which allows analysis of thermodynamics and kinetics in complicated molecular systems. BXD is a multiscale technique, in which thermodynamics and long-time dynamics are recovered from a set of short-time simulations. In this article, we review previous applications of BXD to peptide cyclization, diamond etching, solution-phase organic reaction dynamics, and desorption of ions from self-assembled monolayers (SAMs). We also report preliminary results of simulations of diamond etching mechanisms and protein unfolding in AFM experiments. The latter demonstrate a correlation between the protein’s structural motifs and its potential of mean force (PMF). Simulations of these processes by standard molecular dynamics (MD) is typically not possible, since the experimental timescales are very long. However, BXD yields well-converged and physically meaningful results. Compared to other methods of accelerated MD, our BXD approach is very simple; it is easy to implement, and it provides an integrated approach for simultaneously obtaining both thermodynamics and kinetics. It also provides a strategy for obtaining statistically meaningful dynamical results in regions of configuration space that standard MD approaches would visit only very rarely.en_US
dc.description.sponsorshipDRG is grateful for funding from a Royal Society Research Fellowship. JB and DVS acknowledge the support of EPSRC (Grant No EP/E009824/1). E.M.-N. and S.A.V. are grateful to the “Centro de Supercomputación de Galicia (CESGA)” for the use of its computational resources, as well as to “Ministerio de Economía y Competitividad” (Grant No. CTQ2009-12588) for financial support. DS and E.M.-N. acknowledge the Leverhulme Trust for funding the E.M.-N. visit to Leeds by the grant “Accelerated classical and quantum molecular dynamics and its applications” (Grant No. VP1-2012-013).en_US
dc.language.isoenen_US
dc.relation.isreferencedbyhttp://dx.doi.org/10.1098/rsta.2013.0384en_US
dc.rights© 2014 The Authors. Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/3.0/, which permits unrestricted use, provided the original author and source are credited.en_US
dc.subjectBoxed Molecular Dynamics (BXD); Multiscale technique; Thermodynamics; Long-time dynamicsen_US
dc.titleRecent applications of boxed molecular dynamics: a simple multiscale technique for atomistic simulationsen_US
dc.status.refereedYesen_US
dc.date.application2014-06-30
dc.typeArticleen_US
dc.type.versionAccepted Manuscripten_US
refterms.dateFOA2018-07-27T01:44:23Z


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