ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Metadata:
| Title: | /AB-DB Cyclic-polypeptides - Enramycin A +2 Cyclic-polypeptides - Enramycin A +2 opt |
| Authors: | Hospital Gasch, Adam Malloci, Giuliano Gervasoni, Silvia |
| Keywords: | Molecular dynamics Drug discovery Quantum Chemistry antimicrobials |
| Issue Date: | 2-Jul-2026 |
| Publisher: | Barcelona Supercomputing Center |
| Abstract: | XTB geometry optimization in implicit solvent for the [Cyclic-polypeptides - Enramycin A +2] compound included in the AB-DB v2.0 DB (https://mmb.irbbarcelona.org/ABDB/compounds/ABDB042002); MDDB link: [https://mdposit.mddbr.eu/#/id/MD-A007UN] |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/500287 |
| Appears in Collections: | AB-DB dataset - DOI: 10.19061/iochem-bd-6-678 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/500287
Item files in Browse 
HTML5 resume (see conditions inside)