Bibliothèque de L'IMIST/CNRST

The structure and function of blue copper proteins / Ulf Ryde, Mats H.M. Olsson, Kristine Pierloot -- Myoglobin / D. Karancsi-Menyhárd, G. Keser, G. Náray-Szabó -- Mechanisms for enzymatic reactions involving formation or cleavage of O-O bonds / Per E.M. Siegbahn, Margareta R.A. Blomberg -- Catalytic reactions of radical enzymes / Fahmi Himo, Leif A. Eriksson -- Theoretical studies of coenzyme B12-dependent carbon-skeleton rearrangements / David M. Smith, Stacey D. Wetmore, Leo Radom -- Simulations of enzymatic systems : perspectives from car-parrinello molecular dynamics simulations / Paolo Carloni, Ursula Rothlisberger -- Computational enzymology : protein tyrosine phosphatase reactions / K. Kolmodin, V. Luzhkov, J. Åqvist -- Monte Carlo simulations of HIV-1 protease binding dynamics and thermodynamics with ensembles of protein conformations : incorporating protein flexibility in deciphering mechanisms of molecular recognition / Gennady M. Verkhivker, Djamal Bouzida, Daniel K. Gehlhaar, Paul A. Rejto, Lana Schaffer, Sandra Arthurs, Anthony B. Colson, Stephan T. Freer, Veda Larson, Brock A. Luty, Tami Marrone, Peter W. Rose -- Modelling G-protein coupled receptors / Christopher Higgs, Christopher 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 / Nina Pastor, Harel Weinstein -- A multi-component model for radiation damage to DNA from its constituents / Stacey D. Wetmore, Leif A. Eriksson, Russell J. Boyd -- New computational strategies for the quantum mechanical study of biological systems in condensed phases / Carlo Adamo, Maurizio Cossi, Nadia Rega, Vincenzo Barone -- Modelling enzyme-ligand interactions / M.J. Ramos, A. Melo, E.S. Henriques -- The QM/MM approach to enzymatic reactions / Adrian J. Mulholland -- Quinones and quinoidal radicals in photosynthesis / Ralph A. Wheeler.

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.

Description based on print version record.