AB-DB dataset https://iochem-bd.bsc.es/browse/handle/100/493223 2026-05-25T18:29:13Z 2026-05-25T18:29:13Z Vargiu, Attilio Zgurskaya, Helen Hospital Gasch, Adam Malloci, Giuliano Gervasoni, Silvia Bosin, Andrea Ruggerone, Paolo https://iochem-bd.bsc.es/browse/handle/100/494160 2026-04-30T10:56:17Z 2026-04-30T10:52:17Z

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]

2026-04-30T10:52:17Z Vargiu, Attilio Zgurskaya, Helen Hospital Gasch, Adam Malloci, Giuliano Gervasoni, Silvia Bosin, Andrea Ruggerone, Paolo https://iochem-bd.bsc.es/browse/handle/100/494159 2026-04-30T10:56:17Z 2026-04-30T10:52:17Z

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]

2026-04-30T10:52:17Z Vargiu, Attilio Zgurskaya, Helen Hospital Gasch, Adam Malloci, Giuliano Gervasoni, Silvia Bosin, Andrea Ruggerone, Paolo https://iochem-bd.bsc.es/browse/handle/100/494158 2026-04-30T10:56:17Z 2026-04-30T10:52:20Z

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]

2026-04-30T10:52:20Z Vargiu, Attilio Zgurskaya, Helen Hospital Gasch, Adam Malloci, Giuliano Gervasoni, Silvia Bosin, Andrea Ruggerone, Paolo https://iochem-bd.bsc.es/browse/handle/100/494155 2026-04-30T10:56:16Z 2026-04-30T10:52:20Z

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]

2026-04-30T10:52:20Z