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FROM ATOMISTIC TO SYSTEMATIC COARSE-GRAINED MODELS FOR MOLECULAR SYSTEMS

Handle URI:
http://hdl.handle.net/10754/627365
Title:
FROM ATOMISTIC TO SYSTEMATIC COARSE-GRAINED MODELS FOR MOLECULAR SYSTEMS
Authors:
Harmandaris, Vagelis; Kalligiannaki, Evangelia; Katsoulakis, Markos; Plechac, Petr
Abstract:
The development of systematic (rigorous) coarse-grained mesoscopic models for complex molecular systems is an intense research area. Here we first give an overview of methods for obtaining optimal parametrized coarse-grained models, starting from detailed atomistic representation for high dimensional molecular systems. Different methods are described based on (a) structural properties (inverse Boltzmann approaches), (b) forces (force matching), and (c) path-space information (relative entropy). Next, we present a detailed investigation concerning the application of these methods in systems under equilibrium and non-equilibrium conditions. Finally, we present results from the application of these methods to model molecular systems.
KAUST Department:
Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division; Applied Mathematics and Computational Science Program
Citation:
Harmandaris V, Kalligiannaki E, Katsoulakis M, Plechac P (2017) FROM ATOMISTIC TO SYSTEMATIC COARSE-GRAINED MODELS FOR MOLECULAR SYSTEMS. Proceedings of the 2nd International Conference on Uncertainty Quantification in Computational Sciences and Engineering (UNCECOMP 2017) . Available: http://dx.doi.org/10.7712/120217.5378.17211.
Publisher:
Institute of Structural Analysis and Antiseismic Research School of Civil Engineering National Technical University of Athens (NTUA) Greece
Journal:
Proceedings of the 2nd International Conference on Uncertainty Quantification in Computational Sciences and Engineering (UNCECOMP 2017)
Conference/Event name:
2nd International Conference on Uncertainty Quantification in Computational Sciences and Engineering, UNCECOMP 2017
Issue Date:
3-Oct-2017
DOI:
10.7712/120217.5378.17211
Type:
Conference Paper
Additional Links:
https://www.eccomasproceedia.org/conferences/thematic-conferences/uncecomp-2017/5378
Appears in Collections:
Conference Papers; Applied Mathematics and Computational Science Program; Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorHarmandaris, Vagelisen
dc.contributor.authorKalligiannaki, Evangeliaen
dc.contributor.authorKatsoulakis, Markosen
dc.contributor.authorPlechac, Petren
dc.date.accessioned2018-03-20T12:34:07Z-
dc.date.available2018-03-20T12:34:07Z-
dc.date.issued2017-10-03en
dc.identifier.citationHarmandaris V, Kalligiannaki E, Katsoulakis M, Plechac P (2017) FROM ATOMISTIC TO SYSTEMATIC COARSE-GRAINED MODELS FOR MOLECULAR SYSTEMS. Proceedings of the 2nd International Conference on Uncertainty Quantification in Computational Sciences and Engineering (UNCECOMP 2017) . Available: http://dx.doi.org/10.7712/120217.5378.17211.en
dc.identifier.doi10.7712/120217.5378.17211en
dc.identifier.urihttp://hdl.handle.net/10754/627365-
dc.description.abstractThe development of systematic (rigorous) coarse-grained mesoscopic models for complex molecular systems is an intense research area. Here we first give an overview of methods for obtaining optimal parametrized coarse-grained models, starting from detailed atomistic representation for high dimensional molecular systems. Different methods are described based on (a) structural properties (inverse Boltzmann approaches), (b) forces (force matching), and (c) path-space information (relative entropy). Next, we present a detailed investigation concerning the application of these methods in systems under equilibrium and non-equilibrium conditions. Finally, we present results from the application of these methods to model molecular systems.en
dc.publisherInstitute of Structural Analysis and Antiseismic Research School of Civil Engineering National Technical University of Athens (NTUA) Greeceen
dc.relation.urlhttps://www.eccomasproceedia.org/conferences/thematic-conferences/uncecomp-2017/5378en
dc.rightsArchived with thanks to 2nd International Conference on Uncertainty Quantification in Computational Sciences and Engineeringen
dc.subjectCoarse-grainingen
dc.subjectForce matchingen
dc.subjectPotential of mean forceen
dc.subjectRelative entropyen
dc.titleFROM ATOMISTIC TO SYSTEMATIC COARSE-GRAINED MODELS FOR MOLECULAR SYSTEMSen
dc.typeConference Paperen
dc.contributor.departmentComputer, Electrical and Mathematical Sciences and Engineering (CEMSE) Divisionen
dc.contributor.departmentApplied Mathematics and Computational Science Programen
dc.identifier.journalProceedings of the 2nd International Conference on Uncertainty Quantification in Computational Sciences and Engineering (UNCECOMP 2017)en
dc.conference.date2017-06-15 to 2017-06-17en
dc.conference.name2nd International Conference on Uncertainty Quantification in Computational Sciences and Engineering, UNCECOMP 2017en
dc.conference.locationRhodes Island, GRCen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionInstitute of Applied and Computational Mathematics, Foundation for Research and Technology Hellas, IACM/FORTH, Heraklion, Crete, GR-70013, , Greeceen
dc.contributor.institutionDepartment of Mathematics and Applied Mathematics, University of Crete, Heraklion, Crete, GR-70013, , Greeceen
dc.contributor.institutionDepartment of Mathematics and Statistics, University of Massachusetts at Amherst, Amherst, MA, 01003, , United Statesen
dc.contributor.institutionDepartment of Mathematical Sciences, University of Delaware, Newark, DE, 19716, , United Statesen
kaust.authorKalligiannaki, Evangeliaen
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