ArticleThe Journal of chemical physics2020
Computer simulations of a heterogeneous membrane with enhanced sampling techniques.
Article in The Journal of chemical physics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Split Membrane: A New Model to Accelerate All-Atom MD Simulation of Phospholipid Bilayers.Journal of chemical information and modeling · 2025Article
- Hybrid neMD/MC lipid swapping algorithm to equilibrate membrane simulation with thermodynamic reservoir.The Journal of chemical physics · 2024Article
- Configurational Sampling of All-Atom Solvated Membranes Using Hybrid Nonequilibrium Molecular Dynamics Monte Carlo Simulations.The journal of physical chemistry letters · 2024Article
- An implementation of the Martini coarse-grained force field in OpenMM.Biophysical journal · 2023Article
- Coarse-grained molecular simulation of extracellular vesicle squeezing for drug loading.Physical chemistry chemical physics : PCCP · 2023Article
- The Structures of Heterogeneous Membranes and Their Interactions with an Anticancer Peptide: A Molecular Dynamics Study.Life (Basel, Switzerland) · 2022Article
- Insights into lipid-protein interactions from computer simulations.Biophysical reviews · 2021Review
- Molecular dynamics: a powerful tool for studying the medicinal chemistry of ion channel modulators.RSC medicinal chemistry · 2021Review
- Capturing Membrane Phase Separation by Dual Resolution Molecular Dynamics Simulations.Journal of chemical theory and computation · 2021Article
- Computer simulations of lipid regulation by molecular semigrand canonical ensembles.Biophysical journal · 2021Article
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Authors and funding
4 authors.
Funding
Abstract
Computational determination of the equilibrium state of heterogeneous phospholipid membranes is a significant challenge. We wish to explore the rich phase diagram of these multi-component systems. However, the diffusion and mixing times in membranes are long compared to typical time scales of computer simulations. Here, we evaluate the combination of the enhanced sampling techniques molecular dynamics with alchemical steps and Monte Carlo with molecular dynamics with a coarse-grained model of membranes (Martini) to reduce the number of steps and force evaluations that are needed to reach equilibrium. We illustrate a significant gain compared to straightforward molecular dynamics of the Martini model by factors between 3 and 10. The combination is a useful tool to enhance the study of phase separation and the formation of domains in biological membranes.
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