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Hierarchical Multiscale Computational Methodologies for the Study of Complex Molecular Systems

Authors:
Georgios Kritikos
Anthony Chazirakis
Petra Bačová
Anastassia N. Rissanou
Evangelia Kalligiannaki
Vagelis Harmandaris

Keywords: Hierarchical modeling; Multi-scale; Molecular dynamics simulation; Coarse-graining

Abstract:
Here, we give a short overview of hierarchical multi-scale simulation methodologies for predicting structure-property relations of macromolecular systems. In the first stage, detailed microscopic (atomistic) Molecular Dynamics (MD) simulations are performed. Various properties related to thermodynamics, structure and dynamics of polymeric systems are being examined at the atomistic level. In the second stage, our work involves an extension to a mesoscopic, Coarse Grained (CG) description of the simulated systems. Finally, CG simulations of larger systems and for longer times are performed. The proposed approach allows us to extend the simulated spatio-temporal scales of macromolecular systems.

Pages: 10 to 14

Copyright: Copyright (c) IARIA, 2018

Publication date: November 18, 2018

Published in: conference

ISSN: 2308-4499

ISBN: 978-1-61208-677-4

Location: Athens, Greece

Dates: from November 18, 2018 to November 22, 2018