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Title: Computational Modeling of Realistic Cell Membranes

Abstract

Cell membranes contain a large variety of lipid types and are crowded with proteins, endowing them with the plasticity needed to fulfill their key roles in cell functioning. The compositional complexity of cellular membranes gives rise to a heterogeneous lateral organization, which is still poorly understood. Computational models, in particular molecular dynamics simulations and related techniques, have provided important insight into the organizational principles of cell membranes over the past decades. Now, we are witnessing a transition from simulations of simpler membrane models to multicomponent systems, culminating in realistic models of an increasing variety of cell types and organelles. Here, we review the state of the art in the field of realistic membrane simulations and discuss the current limitations and challenges ahead.

Authors:
ORCiD logo [1];  [2];  [1];  [3];  [2]; ORCiD logo [4]
  1. Univ. of Groningen, Groningen (Netherlands)
  2. Univ. of Calgary, AB (Canada)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  4. Univ. of Oxford, Oxford (United Kingdom)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of Groningen (Netherlands)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1511596
Alternate Identifier(s):
OSTI ID: 1508816
Report Number(s):
LLNL-JRNL-755168
Journal ID: ISSN 0009-2665
Grant/Contract Number:  
AC52-07NA27344; COMP-MICR-CROW-MEM
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Reviews
Additional Journal Information:
Journal Volume: 119; Journal Issue: 2; Journal ID: ISSN 0009-2665
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES

Citation Formats

Marrink, Siewert J., Corradi, Valentina, Souza, Paulo C. T., Ingólfsson, Helgi I., Tieleman, D. Peter, and Sansom, Mark S. P. Computational Modeling of Realistic Cell Membranes. United States: N. p., 2019. Web. doi:10.1021/acs.chemrev.8b00460.
Marrink, Siewert J., Corradi, Valentina, Souza, Paulo C. T., Ingólfsson, Helgi I., Tieleman, D. Peter, & Sansom, Mark S. P. Computational Modeling of Realistic Cell Membranes. United States. doi:10.1021/acs.chemrev.8b00460.
Marrink, Siewert J., Corradi, Valentina, Souza, Paulo C. T., Ingólfsson, Helgi I., Tieleman, D. Peter, and Sansom, Mark S. P. Wed . "Computational Modeling of Realistic Cell Membranes". United States. doi:10.1021/acs.chemrev.8b00460. https://www.osti.gov/servlets/purl/1511596.
@article{osti_1511596,
title = {Computational Modeling of Realistic Cell Membranes},
author = {Marrink, Siewert J. and Corradi, Valentina and Souza, Paulo C. T. and Ingólfsson, Helgi I. and Tieleman, D. Peter and Sansom, Mark S. P.},
abstractNote = {Cell membranes contain a large variety of lipid types and are crowded with proteins, endowing them with the plasticity needed to fulfill their key roles in cell functioning. The compositional complexity of cellular membranes gives rise to a heterogeneous lateral organization, which is still poorly understood. Computational models, in particular molecular dynamics simulations and related techniques, have provided important insight into the organizational principles of cell membranes over the past decades. Now, we are witnessing a transition from simulations of simpler membrane models to multicomponent systems, culminating in realistic models of an increasing variety of cell types and organelles. Here, we review the state of the art in the field of realistic membrane simulations and discuss the current limitations and challenges ahead.},
doi = {10.1021/acs.chemrev.8b00460},
journal = {Chemical Reviews},
number = 2,
volume = 119,
place = {United States},
year = {2019},
month = {1}
}

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Works referencing / citing this record:

MERMAID: dedicated web server to prepare and run coarse-grained membrane protein dynamics
journal, May 2019

  • Damre, Mangesh; Marchetto, Alessandro; Giorgetti, Alejandro
  • Nucleic Acids Research, Vol. 47, Issue W1
  • DOI: 10.1093/nar/gkz416