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| Title |
Quantum chemistry methods for oncological drugs / Eudenilson L. Albuquerque. |
|
| Imprint |
[S.l.] : Elsevier, 2024. |
|
| Axe Elsevier ScienceDirect Ebook
|
Electronic Book |
--- |
Available |
| Description |
1 online resource |
| 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 |
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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 |
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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 |
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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 |
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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 |
| Subject |
Antineoplastic agents.
|
|
Quantum chemistry.
|
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Anticancéreux.
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Chimie quantique.
|
| Genre/Form |
Electronic books.
|
| Other Form: |
Original 0443155305 9780443155307 (OCoLC)1389879607 |
| ISBN |
9780443155314 (electronic bk.) |
|
0443155313 (electronic bk.) |
|
9780443155307 |
|
0443155305 |
| Standard No. |
AU@ 000076181494 |
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