Methods for multiscale modeling of membranes

N. Goga; A. Rzepiela; M. N. Melo; Alex H. de Vries; A. Hadar; A. J. Markvoort; S. Nedea; H. J.C. Berendsen

doi:10.1016/B978-0-12-396533-2.00003-3

Methods for multiscale modeling of membranes

N. Goga, A. Rzepiela, M. N. Melo, Alex H. de Vries, A. Hadar, A. J. Markvoort, S. Nedea, H. J.C. Berendsen

Energy Technology

Research output: Chapter in Book/Report/Conference proceeding › Chapter › Academic › peer-review

6 Citations (Scopus)

Abstract

Multiscale modeling is a recent approach to simulating molecular systems, such as membranes and liposomes, in which different levels of detail are combined. By using distinct models, it is often possible to speed up or enrich the sampling of a given system. Examples are the use in molecular dynamics simulations of both coarse-grained and fine-grained representations, either simultaneously or alternating in time or space domains. Another possible example is the combination of Monte Carlo and molecular dynamics simulations. This chapter reviews the existing proposed methods of multiscale modeling and simulation and also presents new insights into this fascinating new trend.

Original language	English
Title of host publication	Advances in planar lipid bilayers and liposomes
Editors	A. Iglic
Place of Publication	Amsterdam
Publisher	Elsevier
Pages	139-170
Number of pages	32
ISBN (Print)	978-0-12-396533-2
DOIs	https://doi.org/10.1016/B978-0-12-396533-2.00003-3
Publication status	Published - 1 Jan 2012

Keywords

Lipids
Liposomes
Membranes
Molecular dynamics
Monte Carlo simulations
Multiscale modeling

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10.1016/B978-0-12-396533-2.00003-3

Cite this

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AU - Goga, N.

AU - Rzepiela, A.

AU - Melo, M. N.

AU - de Vries, Alex H.

AU - Hadar, A.

AU - Markvoort, A. J.

AU - Nedea, S.

AU - Berendsen, H. J.C.

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AB - Multiscale modeling is a recent approach to simulating molecular systems, such as membranes and liposomes, in which different levels of detail are combined. By using distinct models, it is often possible to speed up or enrich the sampling of a given system. Examples are the use in molecular dynamics simulations of both coarse-grained and fine-grained representations, either simultaneously or alternating in time or space domains. Another possible example is the combination of Monte Carlo and molecular dynamics simulations. This chapter reviews the existing proposed methods of multiscale modeling and simulation and also presents new insights into this fascinating new trend.

KW - Lipids

KW - Liposomes

KW - Membranes

KW - Molecular dynamics

KW - Monte Carlo simulations

KW - Multiscale modeling

UR - https://www.scopus.com/pages/publications/84861215624

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M3 - Chapter

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SP - 139

EP - 170

BT - Advances in planar lipid bilayers and liposomes

A2 - Iglic, A.

PB - Elsevier

CY - Amsterdam

ER -

Methods for multiscale modeling of membranes

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Keywords

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