{ital Ab} {ital initio} calculations of biomolecules
- Department of Chemistry, University of Warsaw, 02-093 Warsaw (Poland)
- Department of Theoretical Chemistry, University of Lund, Lund, S-22100 (Sweden)
{ital Ab} {ital initio} quantum mechanical calculations are valuable tools for interpretation and elucidation of elemental processes in biochemical systems. With the {ital ab} {ital initio} approach one can calculate data that sometimes are difficult to obtain by experimental techniques. The most popular computational theoretical methods include the Hartree-Fock method as well as some lower-level variational and perturbational post-Hartree Fock approaches which allow to predict molecular structures and to calculate spectral properties. We have been involved in a number of joined theoretical and experimental studies in the past and some examples of these studies are given in this presentation. The systems chosen cover a wide variety of simple biomolecules, such as precursors of nucleic acids, double-proton transferring molecules, and simple systems involved in processes related to first stages of substrate-enzyme interactions. In particular, examples of some {ital ab} {ital initio} calculations used in the assignment of IR spectra of matrix isolated pyrimidine nucleic bases are shown. Some radiation-induced transformations in model chromophores are also presented. Lastly, we demonstrate how the {ital ab}-{ital initio} approach can be used to determine the initial several steps of the molecular mechanism of thymidylate synthase inhibition by dUMP analogues.
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- FG03-93ER61605
- OSTI ID:
- 279569
- Report Number(s):
- CONF-9409150--
- Journal Information:
- AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 342; ISSN APCPCS; ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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