https://iochem-bd.bsc.es/browse/handle/100/493223 AB-DB dataset Mon, 25 May 2026 20:05:40 GMT 2026-05-25T20:05:40Z https://iochem-bd.bsc.es/browse/handle/100/494160 Title: /AB-DB Cefquinome 0 Cefquinome 0 qm_elec-pot Authors: Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo Abstract: Single-point energy calculation in vacuum for the [Cefquinome 0] compound included in the AB-DB v2.0 database (https://mdposit-dev.mddbr.eu/#/collection/AB-DB); MDDB link: [https://mdposit-dev.mddbr.eu/#/id/mmb-A02G3] Thu, 30 Apr 2026 10:52:17 GMT https://iochem-bd.bsc.es/browse/handle/100/494160 2026-04-30T10:52:17Z https://iochem-bd.bsc.es/browse/handle/100/494159 Title: /AB-DB Cefquinome 0 Cefquinome 0 qm_opt-freq Authors: Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo Abstract: Geometry optimization and frequency analysis in implicit solvent for the [Cefquinome 0] compound included in the AB-DB v2.0 database (https://mdposit-dev.mddbr.eu/#/collection/AB-DB); MDDB link: [https://mdposit-dev.mddbr.eu/#/id/mmb-A02G3] Thu, 30 Apr 2026 10:52:17 GMT https://iochem-bd.bsc.es/browse/handle/100/494159 2026-04-30T10:52:17Z https://iochem-bd.bsc.es/browse/handle/100/494158 Title: /AB-DB Sulphonamides - Sulfamylon +1 Sulphonamides - Sulfamylon +1 qm_elec-pot Authors: Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo Abstract: Single-point energy calculation in vacuum for the [Sulphonamides - Sulfamylon +1] compound included in the AB-DB v2.0 database (https://mdposit-dev.mddbr.eu/#/collection/AB-DB); MDDB link: [https://mdposit-dev.mddbr.eu/#/id/mmb-A02EY] Thu, 30 Apr 2026 10:52:20 GMT https://iochem-bd.bsc.es/browse/handle/100/494158 2026-04-30T10:52:20Z https://iochem-bd.bsc.es/browse/handle/100/494155 Title: /AB-DB Quinolones - Pipemidic_acid 0 Quinolones - Pipemidic_acid 0 qm_opt-freq Authors: Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo Abstract: Geometry optimization and frequency analysis in implicit solvent for the [Quinolones - Pipemidic_acid 0] compound included in the AB-DB v2.0 database (https://mdposit-dev.mddbr.eu/#/collection/AB-DB); MDDB link: [https://mdposit-dev.mddbr.eu/#/id/mmb-A02E9] Thu, 30 Apr 2026 10:52:20 GMT https://iochem-bd.bsc.es/browse/handle/100/494155 2026-04-30T10:52:20Z