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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.

DOI: 10.1021/acs.jpclett.5c02351

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
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