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dc.contributor.authorBolhuis, PG
dc.contributor.authorBrotzakis, ZF
dc.contributor.authorVendruscolo, M
dc.date.accessioned2021-10-25T15:11:33Z
dc.date.available2021-10-25T15:11:33Z
dc.date.issued2021
dc.date.submitted2021-04-23
dc.identifier.issn1434-6028
dc.identifier.others10051-021-00154-3
dc.identifier.other154
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/329851
dc.descriptionFunder: Federation of European Biochemical Societies; doi: http://dx.doi.org/10.13039/100012623
dc.description.abstract<jats:sec> <jats:title>Abstract</jats:title> <jats:p>The maximum caliber approach implements the maximum entropy principle for trajectories by maximizing a path entropy under external constraints. The maximum caliber approach can be applied to a diverse set of equilibrium and non-equilibrium problems concerning the properties of trajectories connecting different states of a system. In this review, we recapitulate the basic concepts of the maximum entropy principle and of its maximum caliber implementation for path ensembles, and review recent applications of this approach. In particular, we describe how we recently used this approach to introduce a framework, called here the continuum path ensemble maximum caliber (CoPE-MaxCal) method, to impose kinetic constraints in molecular simulations, for instance to include experimental information about transition rates. Such incorporation of dynamical information can ameliorate inaccuracies of empirical force fields, and lead to improved mechanistic insights. We conclude by offering an outlook for future research.</jats:p> </jats:sec><jats:sec> <jats:title>Graphic Abstract</jats:title> </jats:sec>
dc.languageen
dc.publisherSpringer Science and Business Media LLC
dc.subjectTopical Review - Computational Methods
dc.subjectRecent Progress and Emerging Trends in Molecular Dynamics
dc.titleA maximum caliber approach for continuum path ensembles
dc.typeArticle
dc.date.updated2021-10-25T15:11:32Z
prism.issueIdentifier9
prism.publicationNameEuropean Physical Journal B
prism.volume94
dc.identifier.doi10.17863/CAM.77296
dcterms.dateAccepted2021-07-05
rioxxterms.versionofrecord10.1140/epjb/s10051-021-00154-3
rioxxterms.versionVoR
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by/4.0/
dc.contributor.orcidBolhuis, PG [0000-0002-3698-9258]
dc.contributor.orcidBrotzakis, ZF [0000-0001-7024-1430]
dc.contributor.orcidVendruscolo, M [0000-0002-3616-1610]
dc.identifier.eissn1434-6036
cam.issuedOnline2021-09-23


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