RD1sidechains Arg-Asp, charged-charged,From 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, salt bridge Structure:
32
C 4.709000000 -2.580000000 -2.531000000 C 4.638000000 -3.053000000 -1.072000000 H 4.390000000 -4.122000000 -1.055000000 H 5.625000000 -2.927000000 -0.612000000 C 3.637000000 -2.299000000 -0.227000000 O 3.974000000 -1.189000000 0.249000000 O 2.495000000 -2.745000000 -0.007000000 H 3.741000000 -2.697000000 -3.032000000 H 5.446000000 -3.164000000 -3.093000000 H 4.997000000 -1.525000000 -2.582000000 C -1.467000000 -6.014000000 -0.065000000 C -1.925000000 -4.534000000 -0.038000000 H -2.723000000 -4.380000000 -0.778000000 H -2.361000000 -4.315000000 0.947000000 C -0.765000000 -3.581000000 -0.302000000 H 0.085000000 -3.827000000 0.347000000 H -0.405000000 -3.668000000 -1.332000000 C -1.193000000 -2.154000000 -0.026000000 H -1.876000000 -1.797000000 -0.810000000 H -1.705000000 -2.089000000 0.944000000 N 0.031000000 -1.337000000 -0.008000000 H 0.989000000 -1.827000000 0.050000000 C 0.000000000 0.000000000 0.000000000 N -1.144000000 0.659000000 0.000000000 H -2.023000000 0.166000000 0.006000000 H -1.173000000 1.667000000 -0.049000000 N 1.156000000 0.665000000 0.000000000 H 2.042000000 0.137000000 0.116000000 H 1.188000000 1.651000000 0.219000000 H -1.037000000 -6.275000000 -1.038000000 H -2.306000000 -6.691000000 0.122000000 H -0.705000000 -6.193000000 0.699000000 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 | -110.8 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -109.37 | |
| RI-MP2/aug-cc-pVTZ | yes | -110.21 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -111.71 |
| 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 | -112.93 |
| 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 | -112.73 |
| 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 | -107.52 |
| DFT TPSS/TZVP | no | -110.6 | |
| OPLS-AA/L (Force-field) | no | Force-field | -105.71 |
| AMBER ff03 (Force-field) | no | Force-field | -90.37 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -101.94 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 22 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -14.39 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -7.21 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -6.25 |