IL1sidechains Ile-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 -5.279000000 -2.182000000 1.934000000 H -5.581000000 -3.136000000 2.383000000 H -4.182000000 -2.154000000 1.923000000 H -5.626000000 -2.186000000 0.897000000 C -5.845000000 -0.996000000 2.726000000 H -6.945000000 -1.012000000 2.695000000 H -5.561000000 -1.094000000 3.783000000 C -5.340000000 0.357000000 2.185000000 C -5.799000000 0.538000000 0.732000000 H -6.895000000 0.516000000 0.671000000 H -5.465000000 1.502000000 0.330000000 H -5.410000000 -0.244000000 0.074000000 H -4.241000000 0.320000000 2.196000000 C -5.772000000 1.564000000 3.042000000 H -5.432000000 1.459000000 4.079000000 H -5.354000000 2.494000000 2.640000000 H -6.865000000 1.665000000 3.054000000 C -1.495000000 1.618000000 1.317000000 H -2.374000000 2.270000000 1.255000000 H -0.640000000 2.251000000 1.580000000 H -1.656000000 0.916000000 2.144000000 C -1.263000000 0.865000000 0.000000000 H -2.137000000 0.230000000 -0.203000000 H -1.201000000 1.579000000 -0.834000000 C 0.000000000 0.000000000 0.000000000 C 1.257000000 0.861000000 0.000000000 H 1.318000000 1.510000000 0.880000000 H 2.163000000 0.242000000 -0.016000000 H 1.280000000 1.504000000 -0.891000000 H -0.005000000 -0.625000000 0.905000000 C -0.001000000 -0.931000000 -1.229000000 H -0.048000000 -0.344000000 -2.155000000 H 0.906000000 -1.547000000 -1.267000000 H -0.867000000 -1.604000000 -1.216000000 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 | -1.39 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -1.28 | |
| RI-MP2/aug-cc-pVTZ | yes | -1.35 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -1.12 |
| 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 | -1.68 |
| 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 | -1.7 |
| 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 | -1.29 |
| DFT TPSS/TZVP | no | 0.06 | |
| OPLS-AA/L (Force-field) | no | Force-field | -1.19 |
| AMBER ff03 (Force-field) | no | Force-field | -1.36 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -0.25 |
| 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 | -1.83 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.04 |