Quantum chemistry simulation of biological molecules / Eudenilson L. Albuquerque, [and three others].

Format:

Book

Author/Creator:

Albuquerque, Eudenilson L., author.

Language:

English

Subjects (All):

Quantum biochemistry--Computer simulation.

Quantum biochemistry.

Biomolecules--Computer simulation.

Biomolecules.

Computer simulation.

Physical Description:

xviii, 416 pages ; 25 cm

Place of Publication:

Cambridge, United Kingom ; New York, NY : Cambridge University Press, 2021.

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.

Contents:

Machine generated contents note: 1. Basic Properties of Quantum Chemistry

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.

Notes:

Includes bibliographical references and index.

Other Format:

Online version: Albuquerque, Eudenilson, Quantum chemistry simulation of biological molecules

ISBN:

9781108477796

1108477798

OCLC:

1157575488

Publisher Number:

99987413899