DH(N)1sidechains Asp-His, neutral-aromatic, Asp hydrogenizedFrom Dataset: SCAI - Representative Amino Acid Side Chain Interactions in Proteins Dataset reference: K. Berka, R. Laskowski, K. E. Riley, P. Hobza, and J. Vondrasek; J Chem Theory Comput 2009, 5 (4), 982-992 Optimization level: DFT TPSS/TZVP (heavy atoms from crystal structure, truncated at Cα atom, hydrogen optimization only, RI (Resolution) Tags: Side Chain Atlas, salt bridge neutralized Structure:
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C -1.124000000 2.474000000 2.503000000 C -0.995000000 3.636000000 1.486000000 C 0.421000000 3.987000000 1.260000000 C 1.124000000 5.108000000 1.631000000 N 1.316000000 3.176000000 0.595000000 C 2.505000000 3.757000000 0.553000000 N 2.409000000 4.919000000 1.173000000 H -0.607000000 1.588000000 2.136000000 H -0.700000000 2.761000000 3.472000000 H -2.176000000 2.208000000 2.645000000 H -1.453000000 3.323000000 0.542000000 H -1.531000000 4.520000000 1.850000000 H 0.843000000 6.006000000 2.159000000 H 3.400000000 3.360000000 0.101000000 H 3.158000000 5.591000000 1.291000000 C -1.284000000 -2.228000000 0.424000000 C 0.019000000 -1.537000000 0.055000000 C 0.000000000 0.000000000 0.000000000 O -1.110000000 0.546000000 0.000000000 O 1.125000000 0.553000000 0.000000000 H -1.628000000 -1.923000000 1.417000000 H -1.139000000 -3.314000000 0.428000000 H -2.077000000 -1.982000000 -0.287000000 H 0.822000000 -1.835000000 0.743000000 H 0.359000000 -1.885000000 -0.932000000 H 1.084000000 1.585000000 0.128000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS (aug-cc-pVDZ to aug-cc-pVTZ extrapolation at RI-MP2 level, CCSD(T) correction in 6-31G*(0,25,0,15) ba) | yes | aug-cc-pVDZ to aug-cc-pVTZ extrapolation at RI-MP2 level, CCSD(T) correction in 6-31G*(0,25,0,15) ba | -17.97 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -16.81 | |
| RI-MP2/aug-cc-pVTZ | yes | -17.94 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -17.68 |
| DFT-D TPSS/TZVP (counterpoise correction is included in parametrization of empirical dispersion term) | no | counterpoise correction is included in parametrization of empirical dispersion term | -19.29 |
| RI-DFT-D TPSS/TZVP (counterpoise correction is included in parametrization of empirical dispersion term) | no | counterpoise correction is included in parametrization of empirical dispersion term | -19.03 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (The ionization potentials were calculated at the PBE0|TZVP level, HOMO calculated at aug-cc-pVDZ lev) | no | The ionization potentials were calculated at the PBE0|TZVP level, HOMO calculated at aug-cc-pVDZ lev | -16.05 |
| DFT TPSS/TZVP | no | -16.26 | |
| OPLS-AA/L (Force-field) | no | Force-field | -10.9 |
| AMBER ff03 (Force-field) | no | Force-field | -7.8 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -26.38 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 33 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -8.09 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -8.89 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -6.4 |