Dr. Clemence Corminboeuf, Center for Computational Chemistry, University of Georgia

The role of electron delocalization in biology: A step by step adventure

Electron delocalization within molecules impacts considerably all areas of chemistry, and biochemistry in particular. For instance, inter- or intramolecular ring current effects can have drastic influences on NMR chemical shieldings in biological systems. Similarly, aromatic interactions are believed to play a crucial role in biological recognition and in protein activity.
Quantum chemistry provides a unique way for directly assessing the role of electron delocalization in biology. However, molecular property computations of biological systems are still far from routine. As a first step, I will describe a QM/MM methodology, which allows for an accurate description of the geometrical and electronic structure of enzyme active sites, while properly including the effect of the protein environment.[1] The accuracy and applicability of the method will be illustrated by a recent work on Histone deacetylase.[2]

Secondly, I will emphasize ways to use the magnetic chemical shielding function to probe electron delocalization and design new electron delocalized systems. [4,5]

Finally, I will move toward the analysis of electron delocalization in biological systems by mentioning some future challenges.

[1] Zhang, Y.; Lee, T. S.; Yang, W. J. Chem. Phys. 1999, 110, 46.
[2] Corminboeuf, C.; Hu, P.; Tuckerman, M. E.; Zhang, Y. J. Am. Chem. Soc. ASAP.
[3] C. Corminboeuf, T. Heine, G. Seifert, P. v. R. Schleyer and J. Weber Phys. Chem. Chem. Phys. 2004, 6, 273.
[4] Heine, T. Corminboeuf, C.; Seifert, G. Chem. Rev. 2005, 105, 3889.
[5] Chen, Z. ; Wannere, C. S.; Corminboeuf, C.; Putcha, R.; Schleyer, P. v. R.; Chem. Rev. 2005, 105, 3842.

For more information contact Dr. Jean-Luc Brédas (404-385-4986).