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Manuscript title: Density Functional Theory Calculations to Investigate the Role Played by an Aspartate Dyad in Hsp60-Catalyzed ATP Hydrolysis
Journal: J. Phys. Chem. Lett.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Serapian, Stefano A. | |
| dc.date.accessioned | 2025-09-23T07:35:46Z | - |
| dc.date.available | 2025-10-10T08:41:22Z | - |
| dc.date.created | 2025-09-23T09:34:50.805367+02:00 | |
| dc.date.issued | 2025-09-23T09:34:50.805367+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478699 | - |
| dc.description.abstract | PROT-Reac_ener_freq | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation | Original title: Density Functional Theory Calculations to Investigate the Role Played by an Aspartate Dyad in Hsp60-Catalyzed ATP Hydrolysis DOI: 10.1021/acs.jpclett.5c02351 Journal: J. Phys. Chem. Lett. | * |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.jpclett.5c02351 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /pKa_prediction_attempts/cluster_B_6-311++G2d2p/protonated_gas_SPTOPT PROT-Reac_ener_freq | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.02 | |
| cml.method | RB3LYP | |
| cml.basisset | 6-311++G(2D,2P) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | -3 | |
| cml.energy.value | -3998.37952525 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C13H37MgO22P3K | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Hsp60_active_site_cluster_models - DOI: 10.19061/iochem-bd-6-535 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478699
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