Browse Collection: AB-DB dataset
https://iochem-bd.bsc.es/browse/handle/100/493223
AB-DB dataset
2026-04-29T10:20:14Z
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/AB-DB Piromidic_acid -1 Piromidic_acid -1 qm_opt-freq
https://iochem-bd.bsc.es/browse/handle/100/493236
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
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/AB-DB Piromidic_acid -1 Piromidic_acid -1 qm_elec-pot
https://iochem-bd.bsc.es/browse/handle/100/493237
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
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/AB-DB Pradofloxacin 0 Pradofloxacin 0 qm_elec-pot
https://iochem-bd.bsc.es/browse/handle/100/493233
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
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/AB-DB Rifamycin 0 Rifamycin 0 qm_elec-pot
https://iochem-bd.bsc.es/browse/handle/100/493235
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