Title Details: | |
Principles in Computational Chemistry |
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Authors: |
Chontzopoulou, Eleni Kiriakidi, Sofia Zoumpoulakis, Panagiotis Mavromoustakos, Thomas |
Reviewer: |
Tzakos, Andreas |
Subject: | NATURAL SCIENCES AND AGRICULTURAL SCIENCES > CHEMISTRY > BIOCHEMISTRY NATURAL SCIENCES AND AGRICULTURAL SCIENCES > CHEMISTRY > MACROMOLECULAR CHEMISTRY NATURAL SCIENCES AND AGRICULTURAL SCIENCES > CHEMISTRY > ORGANIC CHEMISTRY NATURAL SCIENCES AND AGRICULTURAL SCIENCES > CHEMISTRY > PHYSICAL CHEMISTRY |
Keywords: |
Molecular Modeling
Drug Design Protein Drug Computational Chemistry Energy Minimization Quantum Mechanics Molecular Mechanics Peptidomimetics Molecular Dynamics Molecular Docking Conformational Analysis |
Description: | |
Abstract: |
In this book, the research sector of Molecular Modeling is defined and its contribution to experimental chemistry is extensively analyzed (Chapter 1). Moreover, the importance of computational analysis in the Rational Drug Design of novel compounds is described, as well as its role in complementing the experimental results (Chapter 3). In particular, the contribution of Molecular Dynamics, Extended analysis, Energy Minimization (Chapter 4), and Monte Carlo methods (Chapter 8) to the drug design process is thoroughly discussed. Quantum (Chapter 6) and Molecular mechanical approaches (Chapter 8) are analyzed for the energy calculation and the conformational search of chemical compounds. Furthermore, the forces that govern the interactions of the pharmaceutical molecules with their macromolecule targets are discussed. In the same chapter, the developing algorithms which are used to describe molecular binding are illustrated (Chapter 7). Peptidomimetics is a separate chapter because of its major importance in synthesizing and designing new pharmaceutical molecules. The main example in the history of peptidomimetics resides in the renin-angiotensin system (Chapter 5). In addition, the book includes a specific chapter for the molecular modeling of lipid bilayers and transmembrane receptors, since they act as potent targets for a variety of different drugs (Chapters 2 & 9). Finally, Chapter 10 illustrates some general examples and future insights for the Molecular Modeling research sector. The chapters are accompanied by many questions, exercises, and tests, so the students can understand computational chemistry concepts. Answers are also offered for some of the questions, to aid the students understand the studying material of each chapter. We are sure that the adequate number of questions, examples, and exercises is quite helpful for both the professors and the students in understanding the concepts of Computational Chemistry and Molecular Modeling.
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Linguistic Editors: |
Dimopoulou, Maria |
Graphic Editors: |
Papakonstantinou, Konstantinos |
Type: |
Postgraduate textbook |
Creation Date: | 28-09-2022 |
Item Details: | |
ISBN |
978-618-5667-87-0 |
License: |
Attribution - NonCommercial - ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
DOI | http://dx.doi.org/10.57713/kallipos-118 |
Handle | http://hdl.handle.net/11419/8624 |
Bibliographic Reference: | Chontzopoulou, E., Kiriakidi, S., Zoumpoulakis, P., & Mavromoustakos, T. (2022). Principles in Computational Chemistry [Postgraduate textbook]. Kallipos, Open Academic Editions. https://dx.doi.org/10.57713/kallipos-118 |
Language: |
Greek |
Consists of: |
1. Introduction in Computational Chemistry and Molecular Modeling 2. The Drug and its road to Ithaca 3. Representation of molecular systems 4. Methods for energy minimization 5. Peptidomimetics and rational drug design 6. Introduction and applications to Quantum Computational Chemistry 7. Molecular Docking 8. Simulation of Molecular Systems 9. The structure of “lipid bilayer” of membranes as a definitive factor of drugs’ bioactivity 10. General conclusions and Future prospects of Molecular Modeling 11. Evaluation tests |
Number of pages |
270 |
Publication Origin: |
Kallipos, Open Academic Editions |
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