Current Trends and Changes in Use of Membrane Molecular Dynamics Simulations within Academia and the Pharmaceutical Industry

Abstract

There has been an almost exponential increase in the use of molecular dynamics simulations in basic research and industry over the last 5 years, with almost a doubling in the number of publications each year. Many of these are focused on neurological membranes, and biological membranes in general, applied to the medical industry. A smaller portion have utilized membrane simulations to answer more basic questions related to the function of specific proteins, chemicals or biological processes. This review covers some newer studies, alongside studies from the last two decades, to determine changes in the field. Some of these are basic, while others are more profound, such as multi-component embedded membrane machinery. It is clear that many facets of the discipline remain the same, while the focus on and uses of the technology are broadening in scope and utilization as a general research tool. Analysis of recent literature provides an overview of the current methodologies, covers some of the recent trends or advances and tries to make predictions of the overall path membrane molecular dynamics will follow in the coming years. In general, the overview presented is geared towards the general scientific community, who may wish to introduce the use of these methodologies in light of these changes, making molecular dynamic simulations more feasible for general scientific or medical research.

The impact of physiologically relevant temperatures on physical properties of thylakoid membranes: a molecular dynamics study

“…Molecular dynamics (MD) simulations have been widely applied to achieve a molecular-level understanding of lipid membranes (Hollingsworth and Dror 2018, Róg et al 2021, Watkins 2023), ranging from one-component systems to complex, multi-component membranes with and without membrane proteins (Chavent et al 2016). In all-atom explicit solvent molecular dynamics (MD) simulations, Newtonꞌs equations are solved for all atoms in the system to calculate the trajectories of all atoms over time (Abraham et al 2015).…”