Bibliographic Details
| Title: |
Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances. |
| Authors: |
Beker, Wiktor1, Langner, Karol M.2, Dyguda‐Kazimierowicz, Edyta1, Feliks, Mikołaj3, Sokalski, W. Andrzej1 |
| Source: |
Journal of Computational Chemistry. Aug2013, Vol. 34 Issue 21, p1797-1799. 4p. 1 Chart, 2 Graphs. |
| Subject Terms: |
*HYDROGEN bonding, *INTERMOLECULAR forces, *ELECTROSTATICS, *RECEPTOR-ligand complexes, *CHEMICAL kinetics, *DIPOLE moments |
| Abstract: |
The relative stability of biologically relevant, hydrogen bonded complexes with shortened distances can be assessed at low cost by the electrostatic multipole term alone more successfully than by ab initio methods. These results imply that atomic multipole moments may help improve ligand-receptor ranking predictions, particularly in cases where accurate structural data are not available. © 2013 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR] |
|
Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| Database: |
Academic Search Complete |
