LT1sidechains Leu-Thr, aliphatic-polarFrom 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 -2.320000000 -2.720000000 -3.841000000 H -1.237000000 -2.804000000 -3.983000000 H -2.542000000 -2.742000000 -2.770000000 H -2.804000000 -3.576000000 -4.321000000 C -2.831000000 -1.389000000 -4.449000000 H -3.921000000 -1.328000000 -4.286000000 O -2.532000000 -1.360000000 -5.826000000 H -2.844000000 -0.514000000 -6.184000000 C -2.137000000 -0.195000000 -3.832000000 H -1.058000000 -0.265000000 -4.011000000 H -2.496000000 0.741000000 -4.281000000 H -2.308000000 -0.122000000 -2.751000000 C 1.027000000 -2.018000000 1.250000000 H 0.897000000 -2.663000000 2.127000000 H 2.034000000 -1.589000000 1.307000000 H 0.990000000 -2.659000000 0.360000000 C -0.049000000 -0.950000000 1.201000000 H -1.033000000 -1.441000000 1.212000000 H -0.006000000 -0.343000000 2.119000000 C 0.000000000 0.000000000 0.000000000 C -1.264000000 0.867000000 0.000000000 H -1.311000000 1.476000000 0.912000000 H -1.284000000 1.551000000 -0.857000000 H -2.170000000 0.251000000 -0.037000000 H -0.007000000 -0.613000000 -0.916000000 C 1.238000000 0.849000000 0.000000000 H 2.154000000 0.247000000 -0.027000000 H 1.266000000 1.520000000 -0.868000000 H 1.282000000 1.476000000 0.901000000 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 | -1.09 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -0.95 | |
| RI-MP2/aug-cc-pVTZ | yes | -1.02 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -0.83 |
| 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 | -1.4 |
| 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 | -1.36 |
| 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 | -0.99 |
| DFT TPSS/TZVP | no | 0.02 | |
| OPLS-AA/L (Force-field) | no | Force-field | -0.91 |
| AMBER ff03 (Force-field) | no | Force-field | -0.97 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -0.29 |
| 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 | -0.02 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -1.52 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.04 |