All-atom simulation of DOPC with 40 mol% cholesterol
Fuente:
Zenodo
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Recurso digital |
| Veröffentlicht: |
Zenodo
2025
|
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866901757624320000 |
|---|---|
| author | Doktorova, Milka Kheashvili, George |
| author_facet | Doktorova, Milka Kheashvili, George |
| contents | <p>Fully hydrated all-atom bilayer of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) with 40 mol% cholesterol (Chol). The bilayer was constructed with CHARMM-GUI and has 100 lipids per leaflet and no added salt ions. After equilibration in NAMD following CHARMM-GUI's 7-step protocol, the system was simulated at 25C (298K) with OpenMM for 2 microseconds.</p> <p>Uploaded are the structure file (.psf), trajectory centered on the bilayer midplane with output frequency 40 ps (50,200 frames total, .dcd) and a sample OpenMM input parameter file (.txt).</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_15370308 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | All-atom simulation of DOPC with 40 mol% cholesterol Doktorova, Milka Kheashvili, George <p>Fully hydrated all-atom bilayer of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) with 40 mol% cholesterol (Chol). The bilayer was constructed with CHARMM-GUI and has 100 lipids per leaflet and no added salt ions. After equilibration in NAMD following CHARMM-GUI's 7-step protocol, the system was simulated at 25C (298K) with OpenMM for 2 microseconds.</p> <p>Uploaded are the structure file (.psf), trajectory centered on the bilayer midplane with output frequency 40 ps (50,200 frames total, .dcd) and a sample OpenMM input parameter file (.txt).</p> |
| title | All-atom simulation of DOPC with 40 mol% cholesterol |
| url | https://doi.org/10.5281/zenodo.15370308 |