ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hospital Gasch, Adam | |
| dc.contributor.author | Malloci, Giuliano | |
| dc.contributor.author | Gervasoni, Silvia | |
| dc.date.accessioned | 2026-07-02T06:50:13Z | - |
| dc.date.available | 2026-07-02T06:49:56.331122Z | |
| dc.date.available | 2026-07-02T06:50:13Z | - |
| dc.date.created | 2026-07-02T06:49:56.331122Z | |
| dc.date.issued | 2026-07-02T06:49:56.331122Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/500580 | - |
| dc.description.abstract | DFT geometry optimization and frequency analysis in implicit solvent for the [Anti-tuberculosis - Pyrazinamide 0] compound included in the AB-DB v2.0 DB (https://mmb.irbbarcelona.org/ABDB/compounds/ABDB017011); MDDB link: [https://mdposit.mddbr.eu/#/id/MD-A007TY] | |
| dc.description.sponsorship | University of Cagliari | |
| dc.description.sponsorship | Institute for Research in Biomedicine (IRB-Barcelona) | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-678 | - |
| dc.relation.isreferencedby | AB-DB v2.0: an integrated resource of data and descriptors of antimicrobial compounds | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Molecular dynamics | |
| dc.subject | Drug discovery | |
| dc.subject | Quantum Chemistry | |
| dc.subject | antimicrobials | |
| dc.title | /AB-DB Anti-tuberculosis - Pyrazinamide 0 Anti-tuberculosis - Pyrazinamide 0 opt-freq | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevA.03 | |
| cml.method | B3LYP | |
| cml.basisset | 6-31G(D,P) | |
| cml.multiplicity | 1 | |
| cml.charge | 0 | |
| cml.energy.value | -433.046899852 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C5H5N3O | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | AB-DB dataset - DOI: 10.19061/iochem-bd-6-678 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/500580
Item files in Browse 
HTML5 resume (see conditions inside)