BMP (LBPA) topologies, parameters, configurations, and related scripts
| dc.contributor.affiliation | Department of Physics, P.O. Box 64, FI-00014 University of Helsinki, Finland-Ilpo Vattulainen | |
| dc.contributor.author | Ilpo Vattulainen | |
| dc.contributor.role | Ilpo Vattulainen ContactPerson | |
| dc.date.accessioned | 2025-04-29T14:02:45Z | |
| dc.date.issued | 2017-10-23 | |
| dc.date.issued | 2017-10-23 | |
| dc.description | Contents: 000README PDB files for LBPA configurations: 2-2R-RLBPA.pdb 2-2R-SLBPA.pdb 2-2S-SLBPA.pdb 3-3R-RLBPA.pdb 3-3R-SLBPA.pdb 3-3S-SLBPA.pdb Python script to check and convert R/S handedness: check_chirals.py Slipids topologies: Slipids_2-2LBPA.itp Slipids_3-3LBPA.itp Charmm36 topologies: top_all36_2-2LBPA.rtf top_all36_3-3LBPA.rtf Notes: 1) All bonded terms are already included in Slipids and the charges are calculated based on the protocol used in Slipid parametrization See the comments in the itp files. 2) One has to change the molecule name if one wants to simulate a mixture of 3-3 and 2-2 isomers. | |
| dc.identifier | https://doi.org/10.5281/zenodo.1034816 | |
| dc.identifier.uri | https://datakatalogi.helsinki.fi/handle/123456789/5345 | |
| dc.rights.license | cc-by-4.0 | |
| dc.subject | lysosome | |
| dc.subject | bis(monooleoylglycero)phosphate | |
| dc.subject | lysobisphosphatidic acid | |
| dc.subject | Niemann–Pick | |
| dc.title | BMP (LBPA) topologies, parameters, configurations, and related scripts | |
| dc.type | dataset |