Browse Collection: AB-DB dataset
https://iochem-bd.bsc.es/browse/handle/100/493223
AB-DB dataset
2026-05-25T19:14:04Z
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/AB-DB Cefquinome 0 Cefquinome 0 qm_elec-pot
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]
2026-04-30T10:52:17Z
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/AB-DB Cefquinome 0 Cefquinome 0 qm_opt-freq
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]
2026-04-30T10:52:17Z
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/AB-DB Sulphonamides - Sulfamylon +1 Sulphonamides - Sulfamylon +1 qm_elec-pot
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]
2026-04-30T10:52:20Z
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/AB-DB Quinolones - Pipemidic_acid 0 Quinolones - Pipemidic_acid 0 qm_opt-freq
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]
2026-04-30T10:52:20Z