TY - GEN
T1 - FROM ATOMISTIC TO SYSTEMATIC COARSE-GRAINED MODELS FOR MOLECULAR SYSTEMS
AU - Harmandaris, Vagelis
AU - Kalligiannaki, Evangelia
AU - Katsoulakis, Markos
AU - Plechac, Petr
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2017/10/3
Y1 - 2017/10/3
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/627365
UR - https://www.eccomasproceedia.org/conferences/thematic-conferences/uncecomp-2017/5378
UR - http://www.scopus.com/inward/record.url?scp=85043486527&partnerID=8YFLogxK
U2 - 10.7712/120217.5378.17211
DO - 10.7712/120217.5378.17211
M3 - Conference contribution
SN - 9786188284449
SP - 394
EP - 405
BT - Proceedings of the 2nd International Conference on Uncertainty Quantification in Computational Sciences and Engineering (UNCECOMP 2017)
PB - ECCOMAS
ER -