Molecular Modeling For Students A Comprehensive Guide
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Molecular Modeling for Students: A Comprehensive Guide
Author: Pasquale De Marco
language: en
Publisher: Pasquale De Marco
Release Date: 2025-04-26
Molecular modeling is a powerful tool that allows scientists to study the behavior of molecules at the atomic level. It is used in a wide variety of fields, including drug discovery, materials science, and biology. This book provides a comprehensive introduction to molecular modeling, covering all the essential concepts and techniques. It is written in a clear and concise style, with plenty of examples and illustrations to help readers understand the material. The book begins with an overview of the different types of molecular modeling methods, including molecular dynamics simulations, Monte Carlo simulations, and quantum mechanics calculations. It then goes on to discuss how to build and prepare molecular structures for simulations, how to run simulations, and how to analyze the results. The book also covers a wide range of applications of molecular modeling, including drug discovery, materials science, and biology. It shows how molecular modeling can be used to study the structure and function of proteins, design new drugs, and develop new materials. This book is an essential resource for anyone who wants to learn more about molecular modeling. It is suitable for students, researchers, and professionals in a wide range of fields. In this book, you will learn: * The basics of molecular modeling * How to build and prepare molecular structures for simulations * How to run molecular dynamics and Monte Carlo simulations * How to calculate free energies * How to use molecular modeling to study a wide range of problems in science and engineering By the end of this book, you will have a solid understanding of the principles of molecular modeling and how it can be used to study a wide range of problems in science and engineering. If you like this book, write a review on google books!
Molecular Modeling and Simulation
Author: Tamar Schlick
language: en
Publisher: Springer Science & Business Media
Release Date: 2013-04-18
Science is a way of looking, reverencing. And the purpose of all science, like living, which amounts to the same thing, is not the ac cumulation of gnostic power, the fixing of formulas for the name of God, the stockpiling of brutal efficiency, accomplishing the sadistic myth of progress. The purpose of science is to revive and cultivate a perpetual state of wonder. For nothing deserves wonder so much as our capacity to experience it. Roald Hoffman and Shira Leibowitz Schmidt, in Old Wine, New Flasks: Re. flections on Science and Jewish Tradition (W. H. Freeman, 1997). Challenges in Teaching Molecular Modeling This textbook evolved from a graduate course termed Molecular Modeling intro duced in the fall of 1996 at New York University. The primary goal of the course is to stimulate excitement for molecular modeling research - much in the spirit of Hoffman and Leibowitz Schmidt above - while providing grounding in the discipline. Such knowledge is valuable for research dealing with many practical problems in both the acadernic and industrial sectors, from developing treatments for AIDS (via inhibitors to the protease enzyme of the human imrnunodeficiency virus, HIV-1) to designing potatoes that yie1d spot-free potato chips (via trans genic potatoes with altered carbohydrate metabolism). In the course of writing xii Preface this text, the notes have expanded to function also as an introduction to the field for scientists in other disciplines by providing a global perspective into problems and approaches, rather than a comprehensive survey.
Guidebook on Molecular Modeling in Drug Design
Author: N. Claude Cohen
language: en
Publisher: Gulf Professional Publishing
Release Date: 1996-04-26
The molecular modeling perspective in drug design. (N. Calude Cohen). Molecular graphics and modeling: tools of the trade. (Roderick E. Hubbard). Molecular modeling of small molecules. (Tamara Gund). Computer assisted new lead design. (Akiko Itai, Miho Yamada Mizutani, Yoshihiko Nishibata, and Nubuo Tomioka). Experimental techniques and data banks. (John P. Priestle and C. Gregory Paris). Computer-assisted drug discovery. (Peter Gund, Gerald Maggiora, and James P. Snyder). Modeling drug-receptor interactions. (Konrad F. Koehler, Shashidhar N. Rao, and James P. Snyder). Glossary of terminology. (J. P. Tollenaere).