Work

All-atom Gromacs Trajectory of POPE/TOCL bilayer mixture

Year: 2023

Type: dataset

Abstract: All-atom bilayer mixture of POPE/TOCL 1:1 simulated in an NPT ensemble with Gromacs and the CHARMM36 force field from Castillo et al, 2022, Mol. Pharmaceutics. 19:1839-1852 (https://doi.org/10.1021/acs.molpharmaceut.1c00926). The trajectory represents 530 ns with frames output every 20 ps. The bilayer has 120 lipids total (60 lipids per leaflet) and is hydrated with 100 waters/lipid and sodium ions to neutralize the system. The simulation was done at 37C (310.15K). POPE is 16:0,18:1 PE; TOCL is tetraoleoyl cardiolipin

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.8360336

Author: Doktorova, Milka

Institution: University of Virginia

Language: English

Topic: Lipid Membrane Structure and Behavior

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: green

OpenAlex ID: W4393756285

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