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OpenMM simulations of POPC using the CHARMM Drude2023 force field

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Zenodo2023-04-27 更新2026-05-26 收录
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PSF, single CRD file, and DCD 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 DCD file names indicate the lipid, replica number, and the time point of the final coordinate set in the file; each file has frames spaced at 10 ps over a 50 ns interval.

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2023-04-27
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