Title
The application of quantum chemistry and condensed matter theory in studying amino-acids, protein folding and anticancer drug technology
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Subject
Physics
Source (journal)
Theoretical chemistry accounts
Volume/pages
125(2010) :3/6 , p. 193-201
ISSN
1432-881X
ISI
000273363300007
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The adaptation of methods from quantum chemistry and condensed matter theory for studying biological molecules has proved fruitful in developing our understanding of the electronic and conformational structure and thereby the functionality of amino-acids and proteins. Professor Suhai has been at the forefront of these developments and has made contributions in many areas of this vast field of research. In this article, we focus on three such areas, namely, (1) amino acids, (2) bacteriorhodopsin and (3) anti-cancer drugs involving especially Ru and Rh. We show how advances in density functional theory (DFT) have been used to calculate the electronic structure and density in amino-acids so that they can be compared with X-ray diffraction studies. We also demonstrate how ideas from the theory of phase transitions in condensed matter may be applied for studying phase transitions in bacteriorhodopsin, DNA and proteins. Finally, we highlight some of the recent work done in bringing DFT together with quantum chemistry modelling in studying metallopharmaceutical complexes and conformations of peptides.
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