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Please use this identifier to cite or link to this collection:
DOI: 10.19061/iochem-bd-6-535
This dataset derived results are published in:
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.
View as
- ROOT
- cluster_A
- deprotonated
- protonated
- cluster_A_6-311++G2d2p
- deprotonated
- protonated
- cluster_B
- deprotonated
- protonated
- cluster_B_6-311++G2d2p
- deprotonated
- protonated
- cluster_C
- deprotonated
- protonated
- cluster_C_6-311++G2d2p
- deprotonated
- protonated
- pKa_prediction_attempts
- cluster_A_6-311++G2d2p
- deprotonated_fullsol
- deprotonated_fullsol_SPT
- deprotonated_gas
- deprotonated_gas_SPT
- protonated_fullsol
- protonated_gas
- protonated_gas_SPTOPT
- cluster_B_6-311++G2d2p
- deprotonated_fullsol
- deprotonated_fullsol_SPT
- deprotonated_gas
- deprotonated_gas_SPT
- protonated_fullsol
- protonated_gas
- protonated_gas_SPTOPT
- cluster_C_6-311++G2d2p
- deprotonated_fullsol
- deprotonated_fullsol_SPT
- deprotonated_gas
- deprotonated_gas_SPT
- protonated_fullsol
- protonated_gas
- protonated_gas_SPTOPT
- hydronium_6-311++G2d2p
- water_6-311++G2d2p
- cluster_A_6-311++G2d2p
- cluster_A
Discover
Program name
- 119 Gaussian
Calculation type