ArticlePloS one2016
Dissipative Particle Dynamics Simulations for Phospholipid Membranes Based on a Four-To-One Coarse-Grained Mapping Scheme.
Article in PloS one, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 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
- Hydrophobic Ion Pairing of Polymyxin B with Oleic Acid: A Dissipative Particle Dynamics Simulation Study.Pharmaceutics · 2025Article
- Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery.Molecular pharmaceutics · 2025Review
- The analysis of neutron reflectivity from Langmuir monolayers of lipids using molecular dynamics simulations: the role of lipid area.Royal Society open science · 2025Article
- GCMe: Efficient Implementation of the Gaussian Core Model with Smeared Electrostatic Interactions for Molecular Dynamics Simulations of Soft Matter Systems.Journal of chemical theory and computation · 2024Article
- Organizations of melittin peptides after spontaneous penetration into cell membranes.Biophysical journal · 2022Article
- Article
- SWINGER: a clustering algorithm for concurrent coupling of atomistic and supramolecular liquids.Interface focus · 2019Review
- Bayesian selection for coarse-grained models of liquid water.Scientific reports · 2019Article
- A Multi-Scale Approach to Membrane Remodeling Processes.Frontiers in molecular biosciences · 2019Article
- Implicit-solvent dissipative particle dynamics force field based on a four-to-one coarse-grained mapping scheme.PloS one · 2018Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this article, a new set of parameters compatible with the dissipative particle dynamics (DPD) force field is developed for phospholipids. The coarse-grained (CG) models of these molecules are constructed by mapping four heavy atoms and their attached hydrogen atoms to one bead. The beads are divided into types distinguished by charge type, polarizability, and hydrogen-bonding capacity. First, we derive the relationship between the DPD repulsive force and Flory-Huggins χ-parameters based on this four-to-one CG mapping scheme. Then, we optimize the DPD force parameters for phospholipids. The feasibility of this model is demonstrated by simulating the structural and thermodynamic properties of lipid bilayer membranes, including the membrane thickness, the area per lipid, the lipid tail orientation, the bending rigidity, the rupture behavior, and the potential of mean force for lipid flip-flop.
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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.