OpenMM simulations of DLPC using the CHARMM Drude2023 force field

Venable, Richard M.

Description

The dataset contains a PSF, a formatted coordinate file (CRD), and DCD files with the final 200 ns from
each of 3 replicate simulations from the paper
Drude Polarizable Lipid Force Field with Explicit Treatment of LongRange Dispersion:
Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids

Yalun Yu, Richard M. Venable, Jonathan Thirman, Payal Chatterjee, Anmol Kumar, Richard W. Pastor,
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 50 ns of data, with coordinate sets spaced at 10 ps between frames.

Citations (0)

Mentions (0)

Metrics

Dataset Index

0.5

FAIR Score

81%

Citations

0

Mentions

0

Metrics Over Time

Publication Details

DOI

Publisher

Zenodo

License

Creative Commons Attribution 4.0 International

Open Access

Assigned Domain

Subfield

Electrical and Electronic Engineering

Field

Engineering

Domain

Physical Sciences

Confidence Score

98%

Source

Open Alex

Keywords

DLPC drude polarizable force field simulation trajectories

Normalization Factors

FT

52.88

CTw

1.00

MTw

1.00