Quantum Chemistry Simulation of Biological Molecules

Eudenilson L. Albuquerque; Umberto L. Fulco; Ewerton W. S. Caetano; Valder N. Freire

doi:10.1017/9781108774956

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Lima Costa, Aranthya Hevelly Bezerra, Katyanna Sales de Lima Neto, José Xavier Oliveira, Jonas Ivan Nobre Galvão, Douglas Soares and Fulco, Umberto Laino 2023. Deciphering Interactions between Potential Inhibitors and the Plasmodium falciparum DHODH Enzyme: A Computational Perspective. The Journal of Physical Chemistry B, Vol. 127, Issue. 44, p. 9461.

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Coelho, Monique M. Bezerra, Eveline M. da Costa, Roner F. de Alvarenga, Érika C. Freire, Valder N. Carvalho, Cláudia R. Pessoa, Claudia Albuquerque, Eudenilson L. and Costa, Raquel A. 2023. In silico description of the adsorption of cell signaling pathway proteins ovalbumin, glutathione, LC3, TLR4, ASC PYCARD, PI3K and NF-Kβ on 7.0 nm gold nanoparticles: obtaining their Lennard-Jones-like potentials through docking and molecular mechanics. RSC Advances, Vol. 13, Issue. 50, p. 35493.

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Silva, Gabriel Vinícius Rolim Ramos Reiniger, Klaus Augustus de Lima Menezes, Gabriela Bezerra, Katyanna Sales Galvão, Douglas Soares Saivish, Marielena Vogel da Silva, Roosevelt Alves Akash, Shopnil Tayyeb, Jehad Zuhair Oliveira, Jonas Ivan Nobre and Fulco, Umberto Laino 2024. Quantum mechanical analysis of newly synthesized HIV-1 protease inhibitors: evaluation of wild-type and resistant strain binding interactions. Physical Chemistry Chemical Physics, Vol. 26, Issue. 42, p. 26748.

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de Lima Menezes, Gabriela Sales Bezerra, Katyanna Nobre Oliveira, Jonas Ivan Fontenele Araújo, John Soares Galvão, Douglas Alves da Silva, Roosevelt Vogel Saivish, Marielena and Laino Fulco, Umberto 2024. Quantum mechanics insights into melatonin and analogs binding to melatonin MT1 and MT2 receptors. Scientific Reports, Vol. 14, Issue. 1,

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França, Victor L. B. Bezerra, Eveline M. da Costa, Roner F. Carvalho, Hernandes F. Freire, Valder N. and Matos, Geanne 2024. Alzheimer’s Disease Immunotherapy and Mimetic Peptide Design for Drug Development: Mutation Screening, Molecular Dynamics, and a Quantum Biochemistry Approach Focusing on Aducanumab::Aβ2–7 Binding Affinity. ACS Chemical Neuroscience, Vol. 15, Issue. 19, p. 3543.

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Eudenilson L. Albuquerque, Universidade Federal do Rio Grande de Norte, Umberto L. Fulco, Universidade Federal do Rio Grande de Norte, Ewerton W. S. Caetano, Instituto Federal de Educação, Ciência e Tecnologia do Ceará, Valder N. Freire, Universidade Federal do Ceará

Publisher:: Cambridge University Press
Online publication date:: January 2021
Print publication year:: 2021
Online ISBN:: 9781108774956
DOI:: https://doi.org/10.1017/9781108774956

Subjects:: Life Sciences, Physics and Astronomy, Biological Physics and Soft Matter Physics, Bioengineering

66.99 (GBP)

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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.

‘Recommended.’

J. A. Kelly Source: Choice Connect

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Quantum Chemistry Simulation of Biological Molecules

This Book has been cited by the following publications. This list is generated based on data provided by Crossref.

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Contents

Frontmatter
pp i-iv

Contents
pp v-viii

Preface
pp ix-xii

Figure Credits
pp xiii-xviii

1 - Basic Properties of Quantum Chemistry
pp 1-33

2 - Charge Transport in the DNA Molecule
pp 34-59

3 - Electronic Transmission Spectra of the DNA Molecule
pp 60-88

4 - Thermodynamic Properties of the DNA Molecule
pp 89-116

5 - Properties of the DNA/RNA Nucleobases
pp 117-136

6 - Molecular Electronics
pp 137-163

7 - Amino Acid Anhydrous Crystals
pp 164-193

8 - Protein–Protein Systems
pp 194-206

9 - Ascorbic Acid and Ibuprofen Drugs
pp 207-232

10 - Cholesterol-Lowering Drugs
pp 233-248

11 - Collagen-Based Biomaterials
pp 249-282

12 - Antimigraine Drugs
pp 283-301

13 - Antiparkinson Drugs
pp 302-330

14 - Central Nervous System Disorders
pp 331-345

15 - The Biology of Cancer
pp 346-381

16 - Concluding Remarks
pp 382-388

Bibliography
pp 389-410

Index
pp 411-416

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Quantum Chemistry Simulation of Biological Molecules

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