Cover Image

Quantum chemistry methods for oncological drugs /

Bibliographic Details
Main Author: ALBUQUERQUE, EUDENILSON L.
Corporate Author: ScienceDirect (Online service)
Format: eBook
Language:English
Published: [S.l.] : Elsevier, 2024.
Subjects:
Antineoplastic agents.
Quantum chemistry.
Anticancéreux.
Chimie quantique.
Electronic books.
Online Access:Connect to the full text of this electronic book
Table of Contents:
  • Front Cover
  • Quantum Chemistry Methods for Oncological Drugs
  • Copyright Page
  • Dedication
  • Contents
  • Preface
  • I. Quantum chemistry: A review
  • 1 From classical to quantum physics
  • 1.1 Classical physics
  • 1.1.1 Ancient Greece
  • 1.1.2 Aristotelian science
  • 1.1.3 Galileo's ideas
  • 1.1.4 Newtonian mechanics
  • 1.2 Failures of classical physics
  • 1.2.1 Blackbody radiation
  • 1.2.2 The photoelectric effect
  • 1.2.3 The Compton effect
  • 1.3 The old quantum theory
  • 1.3.1 Wilson-Sommerfeld quantization rule
  • 1.3.2 1D simple harmonic oscillator
  • 1.3.3 The hydrogen atom
  • 1.4 Conclusions
  • References
  • 2 Main theoretical results
  • 2.1 Introduction
  • 2.2 Lagrangian mechanics
  • 2.3 Hamiltonian mechanics
  • 2.4 Schrödinger equation
  • 2.5 The postulates of quantum mechanics
  • 2.6 The electronic spin angular momentum
  • 2.7 Perturbation theory
  • 2.8 Conclusions
  • References
  • 3 Computational approach
  • 3.1 Introduction
  • 3.2 Chemical bonds
  • 3.2.1 Ionic bonds
  • 3.2.2 Covalent bonds
  • 3.2.3 Hydrogen bonds
  • 3.2.4 van der Waals interaction
  • 3.3 Born-Oppenheimer approximation
  • 3.4 Many-particle systems
  • 3.4.1 Hartree method
  • 3.4.2 Hartree-Fock method
  • 3.5 Density functional theory
  • 3.6 Kohn-Sham approach
  • 3.7 Exchange-correlation functionals
  • 3.8 Molecular fractional with conjugate caps method
  • 3.9 Conclusions
  • References
  • II. Immune-oncological drugs
  • 4 Cancer immunotherapy
  • 4.1 Introduction
  • 4.2 The human immune system
  • 4.3 The immune checkpoint proteins
  • 4.4 Main immune-oncological drugs
  • 4.5 Conclusions
  • References
  • 5 Immune-oncological drug atezolizumab
  • 5.1 Introduction
  • 5.2 Materials and methods
  • 5.2.1 Drug-receptor complex data
  • 5.2.2 Quantum interaction energies
  • 5.3 Main results and discussions
  • 5.3.1 PD-L1/Atezolizumab recognition surface
  • 5.3.2 Electrostatic potential isosurfaces
  • 5.4 Conclusions
  • References
  • 6 Immune-oncological drug nivolumab
  • 6.1 Introduction
  • 6.2 Materials and methods
  • 6.2.1 Drug-receptor complex data
  • 6.2.2 Quantum interaction energies
  • 6.3 Main results and discussions
  • 6.3.1 PD-1/Nivolumab recognition surface
  • 6.3.2 PD-1/PD-L1 recognition surface
  • 6.4 Conclusions
  • References
  • 7 Immune-oncological drug pembrolizumab
  • 7.1 Introduction
  • 7.2 Materials and methods
  • 7.2.1 Drug-receptor complex data
  • 7.2.2 Quantum interaction energies
  • 7.3 Main results and discussions
  • 7.3.1 PD-1/Pembrolizumab-HC recognition surface
  • 7.3.2 PD-1/Pembrolizumab-LC recognition surface
  • 7.4 Conclusions
  • References
  • 8 Immune-oncological drug ipilimumab
  • 8.1 Introduction
  • 8.2 Materials and methods
  • 8.2.1 Drug-receptor complex data
  • 8.2.2 Quantum interaction energies
  • 8.3 Main results and discussions
  • 8.3.1 CTLA-4/ipilimumab-heavy chain recognition surface
  • 8.3.2 CTLA-4/ipilimumab-light chain recognition surface
  • 8.4 Conclusions
  • References
  • 9 Optoelectronics properties