Automated Author Profile

Ganguly, Anubhav

Indian Institute of Science Education and Research Mohali
0009-0009-3011-1792

Current S-Index

1.0

Sum of Dataset Indices for all datasets

Average Dataset Index per Dataset

0.5

Average Dataset Index per dataset

Total Datasets

2

Total datasets for this author

Average FAIR Score

84.6%

Average FAIR Score per dataset

Total Citations

0

Total citations to the author's datasets

Total Mentions

0

Total mentions of the author's datasets

S-Index Interpretation

S-Index Over Time

Cumulative Citations Over Time

Cumulative Mentions Over Time

Datasets

CHARMM36 DPPE bilayer freezes at 342 K

This dataset contains MD simulation data of a system of a total of 34 DPPE (1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine) lipids in a bilayer (17 lipids per leaflet) using the CHARMM36 force field at 342 K. In addition to the lipid molecules, the system contains 1335 molecules of Charmm TIP3P water (39.3 waters / lipid). GROMACS version 2023.3 was used.Although the temperature is 7 degrees above the main transition temperature of DPPE (Tm = 335 K), the lipids are observed to enter the gel phase after roughly 30 ns of simulation. This is illustrated by the drop in area per lipid (see APL_vs_time.png), as well as the snapshots saved every 10 ns from the beginning (DPPE_342K_0ns.gro) to 100 ns (DPPE_342K_100ns.gro).The equilibrated trajectory file (DPPE_342K_100-200ns.xtc) covers the last 100 ns of the 200-ns trajectory, with coordinates saved every 15 ps.

Authors

  • Singh, Avneesh ;
  • Ganguly, Anubhav ;
  • Miettinen, Markus S.
0 Citations0 Mentions85% FAIR0.5 Dataset Index
10.5281/zenodo.156628462025

CHARMM36 DPPE bilayer freezes at 342 K

This dataset contains MD simulation data of a system of a total of 34 DPPE (1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine) lipids in a bilayer (17 lipids per leaflet) using the CHARMM36 force field at 342 K. In addition to the lipid molecules, the system contains 1335 molecules of Charmm TIP3P water (39.3 waters / lipid). GROMACS version 2023.3 was used.Although the temperature is 7 degrees above the main transition temperature of DPPE (Tm = 335 K), the lipids are observed to enter the gel phase after roughly 30 ns of simulation. This is illustrated by the drop in area per lipid (see APL_vs_time.png), as well as the snapshots saved every 10 ns from the beginning (DPPE_342K_0ns.gro) to 100 ns (DPPE_342K_100ns.gro).The equilibrated trajectory file (DPPE_342K_100-200ns.xtc) covers the last 100 ns of the 200-ns trajectory, with coordinates saved every 15 ps.

Authors

  • Singh, Avneesh ;
  • Ganguly, Anubhav ;
  • Miettinen, Markus S.
0 Citations0 Mentions85% FAIR0.5 Dataset Index
10.5281/zenodo.156628472025