Theoretical biochemistry - processes and proterties of biological systems
Title:
Theoretical biochemistry - processes and proterties of biological systems
Author:
ScienceDirect (Online service)
ISBN:
9780444502926
Publication Information:
Amsterdam : Elsevier, 2001.
Physical Description:
718 p.
Series:
Theoretical and computational chemistry ; v. 9
Series Title:
Theoretical and computational chemistry ; v. 9
Contents:
The structure and function of blue copper proteins, (U. Ryde <IT>et al.</IT>). Myoglobin (D. Karancsi-Menhárd <IT>et al.</IT>). Mechanisms for enzymatic reaction involviing formation or cleavage of O-O bonds (P.E.M. Siegbahn <IT>et al.</IT>). Catalytic reactions of radical enzymes (F Himo, L.A. Eriksson). Theoretical studies of coenzyme B<INF>12</INF>-dependant carbon-skeleton rearrangements (D.M. Smith <IT>et al.</IT>). Simulations of enzymatic systems: perspectives form Car-Parinello molecular dynamics simulations(P. Carloni, U. Rothlisberger). Computational enzymology: protein tyrosine phospatase reactions (K. Kolmodoin <IT>et al.</IT>). Monte Carlo simulations of HIV-1 protease binding dynamics and thermodynamics with ensembles of protein conformations: incorporating protein flexibility in decipherine mechanisms of molecular recognition (G.M. Verkhivker <IT>et al.</IT>). Modelling G-protein coupled receptors (C. Higgs, C.A. Reynolds). Protein-DNA interactions in the initiation of transcription: the role of flexibility and dynamics of the TATA recognition sequence and the TATA box binding protein (N. Pastor, H. Weinstein). A multi-component model for radiation damage to DNA from its components (S.D. Wetmore <IT>et al.</IT>.). New computational strategies for the quantum mechanical study of biological systems in condensed phases (C. Adamo <IT>et al.</IT>). Modelling enzyme-ligand interactions (M.J. Ramos <IT>et al.</IT>). The QM/CM approach to enzymatic reactions (A.J. Mulholland). Quinones and quinoidal radicals in photosynthesis (R.A. Wheeler). Author index. Subject index.
Abstract:
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.
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