AL1sidechains Ala-Leu, aliphatic-aliphaticFrom 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, Structure:
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C 1.833000000 2.891000000 -6.306000000 H 2.737000000 3.490000000 -6.155000000 H 1.060000000 3.555000000 -6.708000000 H 2.056000000 2.136000000 -7.071000000 C 1.402000000 2.244000000 -4.985000000 H 2.257000000 1.683000000 -4.579000000 H 1.210000000 3.049000000 -4.258000000 C 0.179000000 1.323000000 -4.976000000 C -0.101000000 0.897000000 -3.541000000 H -0.317000000 1.773000000 -2.917000000 H -0.965000000 0.224000000 -3.482000000 H 0.760000000 0.377000000 -3.105000000 H 0.388000000 0.433000000 -5.587000000 C -1.039000000 2.051000000 -5.561000000 H -0.882000000 2.341000000 -6.605000000 H -1.935000000 1.418000000 -5.524000000 H -1.252000000 2.961000000 -4.985000000 C 0.000000000 0.000000000 0.000000000 H -0.913000000 0.606000000 -0.019000000 H -0.025000000 -0.663000000 -0.871000000 H -0.040000000 -0.630000000 0.896000000 C 1.249000000 0.878000000 0.000000000 H 1.283000000 1.517000000 0.890000000 H 2.162000000 0.271000000 -0.003000000 H 1.282000000 1.530000000 -0.878000000 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 | -1.07 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -0.76 | |
| RI-MP2/aug-cc-pVTZ | yes | -0.93 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -0.6 |
| 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 | -1.31 |
| 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 | -1.32 |
| 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 | -0.82 |
| DFT TPSS/TZVP | no | 0.71 | |
| OPLS-AA/L (Force-field) | no | Force-field | -1 |
| AMBER ff03 (Force-field) | no | Force-field | -0.98 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -0.66 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 2 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -0.02 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -2.21 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.1 |