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Application of computational approaches in biomembranes: From structure to function.

Authors :
Guo, Jingjing
Bao, Yiqiong
Li, Mengrong
Li, Shu
Xi, Lili
Xin, Pengyang
Wu, Lei
Liu, Huanxiang
Mu, Yuguang
Source :
WIREs: Computational Molecular Science; Nov/Dec2023, Vol. 13 Issue 6, p1-34, 34p
Publication Year :
2023

Abstract

Biological membranes (biomembranes) are one of the most complicated structures that allow life to exist. Investigating their structure, dynamics, and function is crucial for advancing our knowledge of cellular mechanisms and developing novel therapeutic strategies. However, experimental investigation of many biomembrane phenomena is challenging due to their compositional and structural complexity, as well as the inherently multi‐scalar features. Computational approaches, particularly molecular dynamics (MD) simulations, have emerged as powerful tools for addressing the atomic details of biomembrane systems, driving breakthroughs in our understanding of biomembranes and their roles in cellular function. This review presents an overview of the latest advancements in related computational approaches, from force fields and model construction to MD simulations and trajectory analysis. We also discussed current hot research topics and challenges. Finally, we outline future directions, emphasizing the integration of force field development, enhanced sampling techniques, and data‐driven approaches to accelerate the growth of this field in the years to come. We aim to equip readers with an understanding of the promise and limitations of emerging computational technologies in biomembrane systems and offer valuable recommendations for future research endeavors. This article is categorized under:Structure and Mechanism > Computational Biochemistry and BiophysicsMolecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
17590876
Volume :
13
Issue :
6
Database :
Complementary Index
Journal :
WIREs: Computational Molecular Science
Publication Type :
Academic Journal
Accession number :
173439128
Full Text :
https://doi.org/10.1002/wcms.1679