By
L.A. Eriksson, Department of Quantum Chemistry, Uppsala University, Box 518, 751 20 Uppsala, Sweden
Description
Theoretical chemistry has been an area of tremendous expansion and development over the past decade; from an approach where we were able
to treat only a few atoms quantum mechanically or make fairly crude molecular dynamics simulations, into a discipline with an accuracy
and predictive power that has rendered it an essential complementary tool to experiment in basically all areas of science.
This
volume gives a flavour of the types of problems in biochemistry that theoretical calculations can solve at present, and illustrates the
tremendous predictive power these approaches possess.
A wide range of computational approaches, from classical MD and Monte Carlo
methods, via semi-empirical and DFT approaches on isolated model systems, to Car-Parinello QM-MD and novel hybrid QM/MM studies are covered.
The systems investigated also cover a broad range; from membrane-bound proteins to various types of enzymatic reactions as well as inhibitor
studies, cofactor properties, solvent effects, transcription and radiation damage to DNA.
Included in series
Theoretical and Computational Chemistry
Audience:
For experimental and research chemists and biochemists who use theoretical and computational techniques in their work.
