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A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method
| Content Provider | Semantic Scholar |
|---|---|
| Author | Cui, Qiang Elstner, Marcus Kaxiras, Efthimios Frauenheim, And Thomas Karplus, Martin |
| Copyright Year | 2001 |
| Abstract | A quantum mechanical/molecular mechanical (QM/MM) approach based on an approximate density functional theory, the so-called self-consistent charge density functional tight binding (SCC-DFTB) method, has been implemented in the CHARMM program and tested on a number of systems of biological interest. In the gas phase, SCC-DFTB gives reliable energetics for models of the triosephosphate isomerase (TIM) catalyzed reactions. The rms errors in the energetics compared to B3LYP/6-31+G(d,p) are about 2−4 kcal/mol; this is to be contrasted with AM1, where the corresponding errors are 9−11 kcal/mol. The method also gives accurate vibrational frequencies. For the TIM reactions in the presence of the enzyme, the overall SCC-DFTB/CHARMM results are in somewhat worse agreement with the B3LYP/6-31+G(d,p)/CHARMM values; the rms error in the energies is 5.4 kcal/mol. Single-point B3LYP/CHARMM energies at the SCC-DFTB/CHARMM optimized structures were found to be very similar to the full B3LYP/CHARMM values. The relative sta. |
| Starting Page | 569 |
| Ending Page | 585 |
| Page Count | 17 |
| File Format | PDF HTM / HTML |
| DOI | 10.1021/jp0029109 |
| Volume Number | 105 |
| Alternate Webpage(s) | http://www.chem.wisc.edu/~cui/pdf_fls/scctb_27.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
