RD(N)1sidechains Arg-Asp, neutral-neutral, Arg dehydrogenized, Asp hydrogenizedFrom 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 neutralized Structure:
32
C 4.728000000 -2.591000000 -2.541000000 C 4.657000000 -3.066000000 -1.076000000 C 3.652000000 -2.308000000 -0.228000000 O 3.990000000 -1.194000000 0.250000000 O 2.505000000 -2.756000000 -0.007000000 H 3.761000000 -2.711000000 -3.039000000 H 5.472000000 -3.186000000 -3.080000000 H 5.018000000 -1.538000000 -2.602000000 H 4.366000000 -4.117000000 -1.035000000 H 5.650000000 -2.963000000 -0.620000000 H 3.180000000 -0.675000000 0.513000000 C -1.473000000 -6.039000000 -0.065000000 C -1.933000000 -4.552000000 -0.038000000 C -0.768000000 -3.596000000 -0.303000000 C -1.198000000 -2.163000000 -0.026000000 N 0.031000000 -1.343000000 -0.008000000 C 0.000000000 0.000000000 0.000000000 N -1.149000000 0.662000000 0.000000000 N 1.161000000 0.668000000 0.000000000 H -1.045000000 -6.296000000 -1.040000000 H -2.310000000 -6.719000000 0.127000000 H -0.708000000 -6.216000000 0.697000000 H -2.730000000 -4.398000000 -0.778000000 H -2.366000000 -4.335000000 0.947000000 H 0.069000000 -3.847000000 0.357000000 H -0.407000000 -3.688000000 -1.333000000 H -1.880000000 -1.808000000 -0.812000000 H -1.723000000 -2.109000000 0.941000000 H 0.945000000 -1.800000000 0.057000000 H 1.002000000 1.674000000 0.054000000 H -1.135000000 1.668000000 0.006000000 H -2.051000000 0.215000000 0.087000000 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 | -16.32 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -15.29 | |
| RI-MP2/aug-cc-pVTZ | yes | -15.92 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -16.18 |
| 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 | -17.17 |
| 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 | -17.01 |
| 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 | -14.68 |
| DFT TPSS/TZVP | no | -14.71 | |
| OPLS-AA/L (Force-field) | no | Force-field | -8.94 |
| AMBER ff03 (Force-field) | no | Force-field | 0 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -19.51 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 17 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -4.04 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -6.39 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -2.57 |