ArticleThe journal of physical chemistry. B2020
Dual Resolution Membrane Simulations Using Virtual Sites.
Article in The journal of physical chemistry. B, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Development of Transferable Coarse-Grained Lipid Models with Optimized Structural and Elastic Membrane Properties.Journal of chemical theory and computation · 2025Article
- Pathways to a Shiny Future: Building the Foundation for Computational Physical Chemistry and Biophysics in 2050.ACS physical chemistry Au · 2024Review
- Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models through Virtual Particles.Journal of chemical theory and computation · 2023Article
- Unbreaking Assemblies in Molecular Simulations with Periodic Boundaries.Journal of chemical information and modeling · 2023Article
- How Azide Ion/Hydrazoic Acid Passes Through Biological Membranes: An Experimental and Computational Study.The protein journal · 2023Article
- Bottom-up Coarse-Graining: Principles and Perspectives.Journal of chemical theory and computation · 2022Review
- Molecular Dynamics Simulations of Curved Lipid Membranes.International journal of molecular sciences · 2022Review
- Lipid Melting Transitions Involve Structural Redistribution of Interfacial Water.The journal of physical chemistry. B · 2021Article
- Capturing Membrane Phase Separation by Dual Resolution Molecular Dynamics Simulations.Journal of chemical theory and computation · 2021Article
Corrections and comments
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Authors and funding
6 authors.
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No grant is acknowledged in the PubMed record.
Abstract
All-atomistic (AA) and coarse-grain (CG) simulations have been successfully applied to investigate a broad range of biomolecular processes. However, the accessible time and length scales of AA simulation are limited and the specific molecular details of CG simulation are simplified. Here, we propose a virtual site (VS) based hybrid scheme that can concurrently couple AA and CG resolutions in a single membrane simulation, mitigating the shortcomings of either representation. With some adjustments to make the AA and CG force fields compatible, we demonstrate that lipid bilayer properties are well kept in our hybrid approach. Our VS hybrid method was also applied to simulate a small lipid vesicle, with the inner leaflet and interior solvent represented in AA, and the outer leaflet together with exterior solvent at the CG level. Our multiscale method opens the way to investigate biomembrane properties at increased computational efficiency, in particular applications involving large solvent filled regions.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.