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How well can new-generation density functional methods describe stacking interactions in biological systems?
| Content Provider | Semantic Scholar |
|---|---|
| Author | Zhao, Yan |
| Copyright Year | 2005 |
| Abstract | We compare the performance of four recently developed DFT methods (MPW1B95, MPWB1K, PW6B95, and PWB6K) and two previous, generally successful DFT methods (B3LYP and B97-1) for the calculation of stacking interactions in six nucleic acid bases complexes and five amino acid pairs and for the calculation of hydrogen bonding interactions in two Watson-Crick type base pairs. We found that the four newly developed DFT methods give reasonable results for the stacking interactions in the DNA base pairs and amino acid pairs, whereas the previous DFT methods fail to describe interactions in these stacked complexes. We conclude that the new generation of DFT methods have greatly improved performance for stacking interaction as compared to previously available methods. We recommend the PWB6K method for investigating large DNA or protein systems where stacking plays an important role. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://comp.chem.umn.edu/Truhlar/docs/final718.pdf |
| Alternate Webpage(s) | http://comp.chem.umn.edu/Truhlar/docs/718.pdf |
| Alternate Webpage(s) | https://comp.chem.umn.edu/Truhlar/docs/final718.pdf |
| Alternate Webpage(s) | https://comp.chem.umn.edu/Truhlar/docs/718.pdf |
| PubMed reference number | 16189582v1 |
| Volume Number | 7 |
| Issue Number | 14 |
| Journal | Physical chemistry chemical physics : PCCP |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Amino Acids Base Pairing Cell Nucleus Hydrogen Bonding Nucleic Acids Pyschological Bonding |
| Content Type | Text |
| Resource Type | Article |
