Loading...
Please wait, while we are loading the content...
Similar Documents
Optimizing link atom parameters for DNA QM/MM simulations
| Content Provider | Paperity |
|---|---|
| Author | Hofer, Thomas S. Parasuk, Vudhichai Ratanasak, Manussada Hitzenberger, Manuel |
| Abstract | This work optimizes the link bond description of the quantum mechanical/molecular mechanical separation of deoxynucleosides. The nucleosides are separated at the C–N bond between the nucleobase and the deoxyribose, with the former acting as the quantum mechanically described species. By using a flexible link atom-ansatz plus a harmonic potential to correct the energy deviation from a full quantum mechanical description, the potential energy well of the bond’s stretching motion is mimicked with very high accuracy. |
| Starting Page | 47 |
| File Format | HTM / HTML |
| ISSN | 1432881X |
| DOI | 10.1007/s00214-016-1819-7 |
| Issue Number | 3 |
| Journal | Theoretical Chemistry Accounts |
| Volume Number | 135 |
| e-ISSN | 14322234 |
| Language | English |
| Publisher | Springer Berlin Heidelberg |
| Publisher Date | 2016-02-05 |
| Access Restriction | Open |
| Subject Keyword | Molecular dynamics Link bond Biomolecules Qm/mm Dna |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physical and Theoretical Chemistry |
