A brief history of visualizing membrane systems in molecular dynamics simulations

• Published in: Frontiers in bioinformatics Vol. 3; p. 1149744
• Main Authors: Corey, R A, Baaden, M, Chavent, M
• Format: Journal Article
• Language: English
• Published: Switzerland Frontiers Media 05-05-2023; Frontiers Media S.A
• Subjects: Bioinformatics; Chemical Sciences; membrane protein; membrane system; molecular dynamics simulation; molecular graphics; multiscale modelling and simulation; membrane protein; membrane system; molecular graphics; multiscale modelling and simulation; molecular dynamics simulation; molecular dynamics simulation multiscale modelling and simulation membrane system molecular graphics membrane protein
• ISSN: 2673-7647; 2673-7647
• DOI: 10.3389/fbinf.2023.1149744

Understanding lipid dynamics and function, from the level of single, isolated molecules to large assemblies, is more than ever an intensive area of research. The interactions of lipids with other molecules, particularly membrane proteins, are now extensively studied. With advances in the development of force fields for molecular dynamics simulations (MD) and increases in computational resources, the creation of realistic and complex membrane systems is now common. In this perspective, we will review four decades of the history of molecular dynamics simulations applied to membranes and lipids through the prism of molecular graphics.