MM1sidechains Met-Met, 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 -0.545000000 -2.189000000 -6.729000000 H -1.467000000 -2.775000000 -6.663000000 H -0.822000000 -1.150000000 -6.948000000 H 0.036000000 -2.567000000 -7.578000000 C 0.257000000 -2.298000000 -5.418000000 H -0.372000000 -1.970000000 -4.581000000 H 0.491000000 -3.353000000 -5.231000000 C 1.566000000 -1.512000000 -5.409000000 H 2.142000000 -1.723000000 -6.317000000 H 1.393000000 -0.430000000 -5.377000000 S 2.729000000 -1.966000000 -4.050000000 C 1.940000000 -1.214000000 -2.620000000 H 0.952000000 -1.629000000 -2.417000000 H 2.585000000 -1.437000000 -1.765000000 H 1.865000000 -0.129000000 -2.731000000 C -1.770000000 0.815000000 -2.566000000 H -2.542000000 0.675000000 -3.331000000 H -1.202000000 1.717000000 -2.822000000 H -1.085000000 -0.036000000 -2.598000000 C -2.417000000 0.938000000 -1.173000000 H -3.131000000 1.773000000 -1.162000000 H -3.006000000 0.031000000 -0.984000000 C -1.447000000 1.148000000 0.000000000 H -1.034000000 2.162000000 -0.027000000 H -1.971000000 1.028000000 0.952000000 S 0.000000000 0.000000000 0.000000000 C 1.441000000 1.144000000 0.000000000 H 1.442000000 1.769000000 0.897000000 H 2.327000000 0.508000000 0.011000000 H 1.455000000 1.769000000 -0.897000000 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 | -2.03 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -1.67 | |
| RI-MP2/aug-cc-pVTZ | yes | -2.01 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -1.27 |
| 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 | -2.01 |
| 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 | -1.94 |
| 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 | -1.56 |
| DFT TPSS/TZVP | no | 1.22 | |
| OPLS-AA/L (Force-field) | no | Force-field | -3.14 |
| AMBER ff03 (Force-field) | no | Force-field | -2.67 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -1.96 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 5 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -0.11 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -4.38 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.38 |