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OpenMM simulations of POPC using the CHARMM Drude2023 force field in xtc format

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Zenodo2023-05-09 更新2026-05-26 收录
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PSF, single CRD file, and XTC format trajectories for the final 200 ns of triplicate POPC simulations, from the publication <strong>Drude Polarizable Lipid Force Field with Explicit Treatment of LongRange Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids</strong><br> Yalun Yu, Richard M. Venable, Jonathan Thirman, Payal Chatterjee, Anmol Kumar, Richard W. Pastor,*<br> Benoît Roux,* Alexander D. MacKerell, Jr.,* and Jeffery B. Klauda* https://doi.org/10.1021/acs.jctc.3c00203 XTC file names indicate the lipid and the replica number; each file has frames spaced at 10 ps over a 200 ns interval. The DCD sub-files in 10.5281/zenodo.7871949 have been concatenated into a single 200 ns long trajectory in xtc format by Batuhan Kav using MDAnalysis.

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Zenodo
创建时间:
2023-05-09
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