UID:
almahu_9949697506602882
Format:
1 online resource (663 p.)
Edition:
1st ed.
ISBN:
1-281-07100-5
,
9786611071004
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0-08-052964-X
Series Statement:
Theoretical and computational chemistry ; 8
Content:
This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists. The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software. This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods. Among the areas where progress has been profound is in the modeling of DNA structu
Note:
Description based upon print version of record.
,
Cover; Contents; Chapter 1. Hybrid potentials for large molecular systems; 1. Introduction; 2. Hybrid Potentials; 3. Challenges; 4. Applications; 5. Conclusions; Chapter 2. Proton transfer in models biomolecules; 1. Introduction; 2. Intrinsic proton transfer properties; 3. Hydrogen bond length; 4. Hydrogen bond angles; 5. Reversals in relative pKa; 6. Environmental effects; 7. Very strong hydrogen bonds; Chapter 3. Computational approaches to the studies of the interactions of nucleic acid bases; 1. Introduction; 2. Historical overview of ab initio studies on nucleic acid base pairs
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Chapter 6. Radiation-induced DNA damage and repair: An approach from ab initio MO method1. Introduction; 2. Structures of pyrimidine dimers; 3. Characteristics of thymine dimer; 4. Fragmentation mechanism of TT(€+); 5. Other pyrimidine dimers; 6. Conclusion; Chapter 7. Application of molecular orbital theory to elucidation of radical processes induced by radiation damage to DNA; 1. Background; 2. Individual DNA bases; 3. Base pairs; 4. Base pair stacking; 5. Effect of waters of hydration; 6. Sugar-phosphate backbone; 7. DNA base H€ and €OH adduct radicals; 8. Radioprotection
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Chapter 8. Exploring the structural repertoire of Guanine-rich DNA sequences: Computer modelling studies1. Introduction; 2. Guanine rich triple helical structures; 3. Parallel and folded back quadruplex structures; 4. Conclusions; Chapter 9 The calculation of relative binding thermodynamics of molecular associations in aqueous environments; 1. Introduction; 2. Theory; 3. Computational protocol; 4. The relative binding free energies of peptidic inhibitors to HIV-1 protease and its I84V mutant; 5. Concluding remarks
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Chapter 10. Theoretical tools for analysis and modelling electrostatic effects in biomolecules1. Introduction; 2. Methods; 3. Applications; 4. Conclusions; Chapter 11. Application of reduced models to protein structure prediction; 1. Introduction; 2. Exact restraint models; 3. Tertiary structure predictions by ab initio model building; 4. What is the requisite resolution of predicted structures?; 5. Techniques for low to high resolution modelling; 6. Role of structure prediction in the genomics revolution; 7. Outlook; Chapter 12. Modelling DNA-protein interactions; 1. The first steps
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2. Analysing protein-DNA recognition
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English
Additional Edition:
ISBN 0-444-50030-8
Language:
English
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