MC1sidechains Met-Cys, sulphuric-sulphuricFrom 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 -2.001000000 7.043000000 -1.440000000 H -2.341000000 7.647000000 -2.288000000 H -1.539000000 7.715000000 -0.709000000 H -2.881000000 6.587000000 -0.975000000 C -1.018000000 5.989000000 -1.923000000 H -1.500000000 5.346000000 -2.666000000 H -0.160000000 6.474000000 -2.400000000 S -0.431000000 4.969000000 -0.551000000 H 0.389000000 4.176000000 -1.279000000 C -3.810000000 1.507000000 -0.455000000 H -4.742000000 0.992000000 -0.713000000 H -3.974000000 2.037000000 0.491000000 H -3.621000000 2.263000000 -1.226000000 C -2.660000000 0.526000000 -0.352000000 H -2.902000000 -0.241000000 0.397000000 H -2.550000000 -0.009000000 -1.305000000 C -1.358000000 1.175000000 0.000000000 H -1.125000000 1.969000000 -0.720000000 H -1.422000000 1.655000000 0.986000000 S 0.000000000 0.000000000 0.000000000 C 1.334000000 1.154000000 0.000000000 H 1.327000000 1.794000000 0.890000000 H 2.270000000 0.587000000 0.001000000 H 1.325000000 1.787000000 -0.895000000 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 | -1.46 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -1.22 | |
| RI-MP2/aug-cc-pVTZ | yes | -1.43 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -0.93 |
| 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 | -1.48 |
| 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 | -1.44 |
| 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 | -1.27 |
| DFT TPSS/TZVP | no | 0.25 | |
| OPLS-AA/L (Force-field) | no | Force-field | -2.01 |
| AMBER ff03 (Force-field) | no | Force-field | -1.78 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -0.98 |
| 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 | -0.12 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -2.62 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.19 |