AB-DB dataset https://iochem-bd.bsc.es/browse/handle/100/493223 2026-04-29T13:19:09Z 2026-04-29T13:19:09Z Vargiu, Attilio Zgurskaya, Helen Hospital Gasch, Adam Malloci, Giuliano Gervasoni, Silvia Bosin, Andrea Ruggerone, Paolo https://iochem-bd.bsc.es/browse/handle/100/493236 2026-04-28T16:50:45Z 2026-04-28T16:48:35Z

Title: /AB-DB Piromidic_acid -1 Piromidic_acid -1 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 [Piromidic_acid -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-A02IT]

2026-04-28T16:48:35Z Vargiu, Attilio Zgurskaya, Helen Hospital Gasch, Adam Malloci, Giuliano Gervasoni, Silvia Bosin, Andrea Ruggerone, Paolo https://iochem-bd.bsc.es/browse/handle/100/493237 2026-04-28T16:50:45Z 2026-04-28T16:48:35Z

Title: /AB-DB Piromidic_acid -1 Piromidic_acid -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 [Piromidic_acid -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-A02IT]

2026-04-28T16:48:35Z Vargiu, Attilio Zgurskaya, Helen Hospital Gasch, Adam Malloci, Giuliano Gervasoni, Silvia Bosin, Andrea Ruggerone, Paolo https://iochem-bd.bsc.es/browse/handle/100/493233 2026-04-28T16:50:45Z 2026-04-28T16:48:35Z

Title: /AB-DB Pradofloxacin 0 Pradofloxacin 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 [Pradofloxacin 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-A02IU]

2026-04-28T16:48:35Z Vargiu, Attilio Zgurskaya, Helen Hospital Gasch, Adam Malloci, Giuliano Gervasoni, Silvia Bosin, Andrea Ruggerone, Paolo https://iochem-bd.bsc.es/browse/handle/100/493235 2026-04-28T16:50:45Z 2026-04-28T16:48:35Z

Title: /AB-DB Rifamycin 0 Rifamycin 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 [Rifamycin 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-A02IZ]

2026-04-28T16:48:35Z