ArticleJournal of chemical theory and computation2022
Lipid21: Complex Lipid Membrane Simulations with AMBER.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 196 papers.
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Who cites it
196 citing papers in PubMed, 344 citations in OpenAlex.
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- Steric control of signaling bias in the immunometabolic receptor GPR84.Nature communications · 2026Article
- Monovalent cations differentially regulate the activity of eukaryotic fluoride channels and impact fluoride resistance.PLoS biology · 2026Article
- Structures of ALG3/9/12 reveal the assembly logic of the N-glycan oligomannose core.Nature chemical biology · 2026Article
- Agonist Binding Reshapes the Kinetic Landscape and Allosteric Communication of APLNR Toward Activation-Competent States.International journal of molecular sciences · 2026Article
- Kinetic Compatibility as a Predictor of PTP1B Inhibitor Combination Outcomes: An Integrated Experimental and Computational Study.ChemMedChem · 2026Article
- LignAmb25: A comprehensive AMBER force field addressing lignin's structural and chemical diversity.Biophysical journal · 2026Article
- Structural basis of sex pheromone detection in aphids.Cell research · 2026Article
- Phenylalanine Transport through LAT1: Insights from Molecular Dynamics, Steered Molecular Dynamics, and Targeted Molecular Dynamics.The journal of physical chemistry. B · 2026Article
- Simulations show increased lipid interdigitation in transmembrane coupling of protein condensates.bioRxiv : the preprint server for biology · 2026Article
- Structural basis for dual targeting of μ-opioid and nociceptin/orphanin FQ receptors by Cebranopadol.Acta pharmacologica Sinica · 2026Article
- Mutation-Induced Pocket Deactivation: How Ser353/Pro245 Alters KArchiv der Pharmazie · 2026Article
- Molecular architecture of OXGR1 reveals an evolutionary conserved mechanisms for metabolite surveillance.The EMBO journal · 2026Article
- Mechanosensing at the endoplasmic reticulum by IRE1.Research square · 2026Article
136 more citing papers are in PubMed but not listed here.
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Authors and funding
3 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We extend the modular AMBER lipid force field to include anionic lipids, polyunsaturated fatty acid (PUFA) lipids, and sphingomyelin, allowing the simulation of realistic cell membrane lipid compositions, including raft-like domains. Head group torsion parameters are revised, resulting in improved agreement with NMR order parameters, and hydrocarbon chain parameters are updated, providing a better match with phase transition temperature. Extensive validation runs (0.9 μs per lipid type) show good agreement with experimental measurements. Furthermore, the simulation of raft-like bilayers demonstrates the perturbing effect of increasing PUFA concentrations on cholesterol molecules. The force field derivation is consistent with the AMBER philosophy, meaning it can be easily mixed with protein, small molecule, nucleic acid, and carbohydrate force fields.
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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.