دانلود کتاب Quantum Chemistry Simulation of Biological Molecules

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Cover
Half-title
Title page
Copyright information
Contents
Preface
Figure Credits
1 Basic Properties of Quantum Chemistry
1.1 Introduction
1.2 The Schrödinger 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
References
Index