16.4. 1. Conclusions. 1.1. Introduction -- 1.2. The Schrodinger Equation -- 1.3. Chemical Bonds -- 1.4. Classical Calculations -- 1.5. Quantum Calculations -- 1.6. Density Functional Theory -- 1.7. Exchange-Correlation Energy -- 1.8. Molecular Fractionation with Conjugate Caps Method -- 1.9. Conclusions -- 2. Charge Transport in the DNA Molecule -- 2.1. Introduction -- 2.2. Quasiperiodic Structures -- 2.3. Tight-Binding Hamiltonian -- 2.4. Charge Transport in DNA -- 2.5. Conclusions -- 3. Electronic Transmission Spectra of the DNA Molecule -- 3.1. Introduction -- 3.2. Electrical Conductivity -- 3.3. Twisted Geometry -- 3.4. Methylated States -- 3.5. Diluted Base-Pairing -- 3.6. Conclusions -- 4. Thermodynamic Properties of the DNA Molecule -- 4.1. Introduction -- 4.2. Classical Statistics: The Single-Strand DNA Structure -- 4.3. Classical Statistics: The Double-Strand DNA Structure -- 4.4. Quantum Statistics: The Single-Strand DNA Structure -- 4.5. Quantum Statistics: The Double-Strand DNA Structure -- 4.6. Nonextensive Thermodynamics -- 4.7. DNA Denaturation -- 4.8. Conclusions -- 5. Properties of the DNA/RNA Nucleobases -- 5.1. Introduction -- 5.2. Experimental Procedure and Computational Details -- 5.3. Crystal Structures -- 5.4. Electronic Band Structure -- 5.5. Effective Masses -- 5.6. Absorption Spectra -- 5.7. Conclusions -- 6. Molecular Electronics -- 6.1. Introduction -- 6.2. Molecular Diode -- 6.3. Alpha3-Helical Polypeptide and Its Biochemical Variants -- 6.4. Single Micro-RNAs Chains and the Autism Spectrum Disorder -- 6.5. Conclusions -- 7. Amino Acid Anhydrous Crystals -- 7.1. Introduction -- 7.2. Structural, Electronic, and Optical Properties -- 7.3. Infrared and Raman Spectra of the L-Aspartic Acid -- 7.4. Role of Water on the Vibrational Spectra of L-Aspartic Acid -- 7.5. Conclusions -- 8. Protein-Protein Systems -- 8.1. Introduction -- 8.2. The Protein Data Bank -- 8.3. Improving PDB through Molecular Dynamics -- 8.4. The Dielectric Function of Proteins -- 8.5. The Importance of Protein-Protein Interactions -- 8.6. Conclusions -- 9. Ascorbic Acid and Ibuprofen Drugs -- 9.1. Introduction -- 9.2. Ascorbic Acid -- 9.3. Ibuprofen -- 9.4. Human Serum Albumin -- 9.5. Conclusions -- 10. Cholesterol-Lowering Drugs -- 10.1. Introduction -- 10.2. Crystallographic Data -- 10.3. Chemical Structure -- 10.4. Binding Interaction Energy Profiles -- 10.5. Conclusions -- 11. Collagen-Based Biomaterials -- 11.1. Introduction -- 11.2. Chemical Structure of the Collagen-Like Peptide T3-785 -- 11.3. Energetic Description -- 11.4. Interaction Binding Energies -- 11.5. Graphical Panel of the Most Relevant Interactions -- 11.6. Integrin-Collagen Triple-Helix Complex Interaction -- 11.7. Structural Representation -- 11.8. Interaction Energy Profiles -- 11.9. Conclusions -- 12. Antimigraine Drugs -- 12.1. Introduction -- 12.2. Serotonin Receptors and the Antimigraine Drugs -- 12.3. Drug-Receptor Complex Data -- 12.4. Interaction Energy of the Amino Acid Fragments -- 12.5. Total Binding Energy -- 12.6. Conclusions -- 13. Antiparkinson Drugs -- 13.1. Introduction -- 13.2. Levodopa Molecule -- 13.3. Carbidopa Molecule -- 13.4. Conclusions -- 14. Central Nervous System Disorders -- 14.1. Introduction -- 14.2. The iGluR2-AMPA Receptors -- 14.3. Crystallographic Data of the Different Types of Willardiines -- 14.4. Willardiines Partial Agonism in iGluR2-AMPA Receptors -- 14.5. Interaction Energies -- 14.6. Conclusions -- 15. The Biology of Cancer -- 15.1. Introduction -- 15.2. Estrogen Receptor and Its Agonists/Antagonists -- 15.3. Energetic Description of Cilengitide Bound to Integrin -- 15.4. Cancer Immunotherapy -- 15.5. Conclusions -- 16. Concluding Remarks -- 16.1. Introduction -- 16.2. Past Achievements -- 16.3. The Road Ahead -- 16.4. Conclusions.
Summary:
"Nano-biotechnology crosses the boundaries between physics, biochemistry and bioengineering, and has profound implications for the biomedical engineering industry. This book describes the quantum chemical simulation of a wide variety of molecular systems, with detailed analysis of their quantum chemical properties, individual molecular configurations, and cutting-edge biomedical applications. Topics covered include the basic properties of quantum chemistry and its conceptual foundations, the nanoelectronics and thermodynamics of DNA, the optoelectronic properties of the five DNA/RNA nucleobase anhydrous crystals, and key examples of molecular diode prototypes. A wide range of important applications are described, including protein binding of drugs such as cholesterol-lowering, anti- Parkinson and anti-migraine drugs, and recent developments in cancer biology are also discussed. This modern and comprehensive text is essential reading for graduate students and researchers in multidisciplinary areas of biological physics, chemical physics, chemical engineering, biochemistry and bioengineering"-- Provided by publisher.
This resource is supported by the Institute of Museum and Library Services under the provisions of the Library Services and Technology Act as administered by State Library of Iowa.