UID:
almahu_9949697944102882
Format:
1 online resource (719 p.)
ISBN:
1-281-04834-8
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9786611048341
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0-08-054270-0
Series Statement:
Theoretical and computational chemistry ; v. 9
Content:
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.〈b
Note:
Description based upon print version of record.
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Cover; Table of Contents; Chapter 1. The Structure and Function of Blue Copper Proteins; 1. Introduction; 2. Methods; 3. Geometry; 4. Electronic spectra; 5. Reorganisation energies; 6. Reduction potentials; 7. Related proteins; 8. Protein strain; 9. Concluding remarks; Chapter 2. Myoglobin; 1. Introduction; 2. Conformation and structural dynamics; 3. Complexes with various ligands; 4. Photodissociation; 5. Recombination; 6. Ligand migration; Chapter 3. Mechanisms for Enzymatic Reactions Involving Formation or Cleavage of O-O Bonds; 1. Introduction; 2. Methods and models; 3. Formation of O2
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4. O-O bond cleavage5. Conclusions; Chapter 4. Catalytic Reactions of Radical Enzymes; 1. Introduction; 2. Methodology; 3. Galactose oxidase; 4. Pyruvate formate-lyase; 5. Ribonucleotide reductase; 6. Concluding remarks; Chapter 5. Theoretical Studies of Coenzyme B12-Dependent Carbon- Skeleton Rearrangemems; 1. Introduction; 2. Background; 3. Evaluation of theoretical techniques; 4. 2-Methyleneglutarate mutase; 5. Methylmalonyl-CoA mutase; 6. Glutamate mutase; 7. Comparison of the models for B12-dependent carbon-skeleton mutases; 8. The partial-proton-transfer concept; 9. Conclusions
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Chapter 6. Simulations of Enzymatic Systems: Perspectives from Car- Parrinello Molecular Dynamics Simulations1. Introduction; 2. Principles of the Car-Parrinello method; 3. Car-Parrinello modeling of biological systems; 4. Applications to non-enzymatic systems; 5. Applications to enzymes; 6. Outlook; Chapter 7. Computational Enzymology: Protein Tyrosine Phosphatase Reactions; 1. Introduction; 2. Protein tyrosine phosphatase reactions; 3. The empirical valence bond method; 4. Reaction free energy profile of the LMPTP; 5. Substrate trapping in cysteine to serine mutated PTPases
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6. Prediction of a ligand induced conformational change in the active site of CDC25A7. Kinetic isotope effects in phosphoryl transfer reactions; Chapter 8. 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; 1. Structural models for molecular recognition .; 2. Structure-based analysis of HIV-1 protease-inhibitor binding; 3. Structure-based computational models of ligand-protein binding dynamics and molecular docking
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4. Computer simulations of ligand-protein binding5. Computer simulations of HIV-1 protease-inhibitor binding dynamics and thermodynamics; 6. Conclusions; Chapter 9. Modelling G-Protein Coupled Receptors; 1. Introduction; 2. Receptor structure and modelling; 3. Ligand binding; 4. Structural changes; 5. Receptor-G-protein interaction; 6. GPCR dimerisation; 7. Conclusions; Chapter 10. 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; 1. TBP and transcription
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2. TATA box sequence specific recognition
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English
Additional Edition:
ISBN 0-444-50292-0
Language:
English
