DH1sidechains Asp-His, charged-aromatic,From 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 Structure:
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C -1.124000000 2.474000000 2.503000000 C -0.996000000 3.637000000 1.486000000 C 0.421000000 3.988000000 1.260000000 C 1.124000000 5.108000000 1.631000000 N 1.316000000 3.176000000 0.596000000 C 2.505000000 3.757000000 0.553000000 N 2.409000000 4.920000000 1.173000000 H -0.620000000 1.589000000 2.114000000 H -0.681000000 2.758000000 3.466000000 H -2.176000000 2.208000000 2.666000000 H -1.520000000 4.527000000 1.856000000 H -1.477000000 3.319000000 0.553000000 H 0.819000000 5.997000000 2.165000000 H 1.116000000 2.176000000 0.279000000 H 3.386000000 3.332000000 0.095000000 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 -1.622000000 -1.923000000 1.422000000 H -1.172000000 -3.322000000 0.419000000 H -2.080000000 -1.952000000 -0.276000000 H 0.356000000 -1.890000000 -0.933000000 H 0.820000000 -1.832000000 0.748000000 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 | -30.64 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -29.88 | |
| RI-MP2/aug-cc-pVTZ | yes | -30.91 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -31.06 |
| 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 | -31.47 |
| 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 | -31.3 |
| 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 | -28.35 |
| DFT TPSS/TZVP | no | -28.83 | |
| OPLS-AA/L (Force-field) | no | Force-field | -12.2 |
| AMBER ff03 (Force-field) | no | Force-field | -22.36 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -35.96 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 35 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -12.1 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -9.24 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -6.85 |