“Reviews in Computational Chemistry” - это книга, которая описывает современные разработки в области вычислительной химии, новой междисциплинарной области исследований. Авторы-эксперты в области вычислительной химии используют и развивают методы компьютерного моделирования молекулярных структур. В основе самого текста лежат методы компьютерного моделирования молекул. Книга подходит как для начинающих, так и для экспертов. Кроме того, в книге подробно обсуждаются протоколы и программное обеспечение для молекулярного распознавания и связь между структурой и биологической активностью лекарственных молекул. Каждая глава содержит мини-учебное пособие, а также обсуждение передовых тем. Особенностью этой книги является приложение, содержащее обширный список доступного программного обеспечения для моделирования молекул.
This book outlines the current state-of-the-art in computational chemistry, an exciting new interdisciplinary field of research that brings together many different areas of expertise ranging from chemistry and physics to biology. The editors, experts in the field, provide a wealth of techniques and methods for the purpose of computer-aided molecular design and simulation. Their goal, clearly expressed in the Preface, "is to help make it easier for researchers new to these fields - but also serves as a tutorial for more experienced scientists wanting to bring the latest research to bear on their particular problems". The central contents of the volume relate to techniques for computer assisted molecular design, whereas additional chapters address molecular recognition in different chemical environments and drug molecule biological activity. To match the variety of subjects covered, such chapters include a "mini tutorial" section introducing the relevant ideas and theoretical underpinnings, and formulate concluding remarks concerning currently active topics that promise to be even more exciting. A major takeaway message emphasized by the authors in their Preface stems from the conclusion of one of such "mini-tutorials" which they argue is crucial for newcomers to course-correct given a degree of initially lost concentration: A "large appendix" containing comprehensive and well-organized lists, categories and brief entries regarding both freely available computer programs for molecular modelling as well as commercial products containing the aforementioned tools. Hence, this book is a valuable resource for chemists, physicists, biologists as well as materials scientists or computer scientists who may want to get engaged in studying molecular-level interactions relevant to the pharmaceutical, chemical, forensic or materials engineering sphere, or wish to keep abreast of novel algorithms and methodologies for virtually any of these endeavors.
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