LG1sidechains Leu-Gly, 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 -3.397000000 -3.032000000 -0.542000000 H -2.304000000 -3.035000000 -0.548000000 H -3.762000000 -2.002000000 -0.543000000 H -3.768000000 -3.550000000 -1.430000000 H -3.759000000 -3.546000000 0.353000000 C 1.273000000 -1.821000000 1.299000000 H 1.238000000 -2.434000000 2.208000000 H 2.227000000 -1.284000000 1.308000000 H 1.282000000 -2.502000000 0.438000000 C 0.077000000 -0.874000000 1.244000000 H -0.845000000 -1.468000000 1.335000000 H 0.095000000 -0.212000000 2.123000000 C 0.000000000 0.000000000 0.000000000 C -1.204000000 0.893000000 0.000000000 H -1.192000000 1.554000000 0.876000000 H -1.229000000 1.531000000 -0.891000000 H -2.147000000 0.330000000 0.030000000 H -0.002000000 -0.640000000 -0.896000000 C 1.206000000 0.895000000 0.000000000 H 2.155000000 0.351000000 -0.064000000 H 1.187000000 1.603000000 -0.840000000 H 1.228000000 1.490000000 0.923000000 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 | -0.77 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -0.66 | |
| RI-MP2/aug-cc-pVTZ | yes | -0.71 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -0.56 |
| 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 | -1.02 |
| 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 |
| 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 | -0.71 |
| DFT TPSS/TZVP | no | -0.09 | |
| OPLS-AA/L (Force-field) | no | Force-field | -0.75 |
| AMBER ff03 (Force-field) | no | Force-field | -0.63 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -0.12 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 0 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -0.01 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -0.99 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.02 |