Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions

Author:

Publisher: Academic Press

Published: 2015-11-16

Total Pages: 331

ISBN-13: 0128020180

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Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions continues the tradition of the Advances in Protein Chemistry and Structural Biology series has been the essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins, with each thematically organized volume guest edited by leading experts in a broad range of protein-related topics. - Describes advances in application of powerful techniques in the biosciences - Provides cutting-edge developments in protein chemistry and structural biology - Chapters are written by authorities in their field - Targeted to a wide audience of researchers, specialists, and students


Steric Aspects Of Biomolecular Interactions

Steric Aspects Of Biomolecular Interactions

Author: G.Naray- Naray-Szabo

Publisher: CRC Press

Published: 2018-01-18

Total Pages: 272

ISBN-13: 1351085344

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The present volume deals with the application of the following techniques; computational chemistry, X-ray diffraction, and two-dimensional nuclear magnetic resonance. The book will discuss how these methods can be used to study steric aspects of biomolecular interactions.


Molecular Materials with Specific Interactions - Modeling and Design

Molecular Materials with Specific Interactions - Modeling and Design

Author: W. Andrzej Sokalski

Publisher: Springer Science & Business Media

Published: 2007-05-06

Total Pages: 597

ISBN-13: 140205372X

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Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.


Protein-Ligand Interactions

Protein-Ligand Interactions

Author: Holger Gohlke

Publisher: John Wiley & Sons

Published: 2012-04-06

Total Pages: 359

ISBN-13: 3527645977

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Innovative and forward-looking, this volume focuses on recent achievements in this rapidly progressing field and looks at future potential for development. The first part provides a basic understanding of the factors governing protein-ligand interactions, followed by a comparison of key experimental methods (calorimetry, surface plasmon resonance, NMR) used in generating interaction data. The second half of the book is devoted to insilico methods of modeling and predicting molecular recognition and binding, ranging from first principles-based to approximate ones. Here, as elsewhere in the book, emphasis is placed on novel approaches and recent improvements to established methods. The final part looks at unresolved challenges, and the strategies to address them. With the content relevant for all drug classes and therapeutic fields, this is an inspiring and often-consulted guide to the complexity of protein-ligand interaction modeling and analysis for both novices and experts.


Quantum Mechanics in Drug Discovery

Quantum Mechanics in Drug Discovery

Author: N.B. Singh

Publisher: N.B. Singh

Published:

Total Pages: 379

ISBN-13:

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"Quantum Mechanics in Drug Discovery" is an illuminating guide that navigates the intersection of quantum mechanics and pharmaceutical research. Designed for scientists, researchers, and professionals in the field of drug discovery, this book explores the crucial role of quantum mechanics in understanding molecular interactions, electronic structures, and the behavior of chemical compounds. Covering principles such as quantum molecular modeling and computational chemistry, the book provides valuable insights into predicting and optimizing drug properties with precision. With clarity and practical relevance, it serves as an indispensable resource for those seeking a deeper understanding of how quantum mechanics contributes to the advancement of drug development and innovation.


A Handbook of Quantum Mechanics in Drug Discovery

A Handbook of Quantum Mechanics in Drug Discovery

Author: N.B. Singh

Publisher: N.B. Singh

Published:

Total Pages: 394

ISBN-13:

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"A Handbook of Quantum Mechanics in Drug Discovery" is a comprehensive guide tailored for absolute beginners without a mathematical background, offering a clear and accessible introduction to the intricate realm of quantum mechanics as applied to the field of drug discovery. Through simplified explanations and practical examples, this handbook demystifies complex concepts, providing readers with a foundational understanding of quantum mechanics principles and their crucial role in modern pharmaceutical research. From elucidating the electronic structure of molecules to exploring quantum algorithms for drug design and prediction, this book equips readers with the essential knowledge and insights necessary to navigate the intersection of quantum mechanics and drug discovery with confidence and clarity.


Many-Body Effects and Electrostatics in Biomolecules

Many-Body Effects and Electrostatics in Biomolecules

Author: Qiang Cui

Publisher: CRC Press

Published: 2016-03-30

Total Pages: 590

ISBN-13: 9814613932

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As computational hardware continues to develop at a rapid pace, quantitative computations are playing an increasingly essential role in the study of biomolecular systems. One of the most important challenges that the field faces is to develop the next generation of computational models that strike the proper balance of computational efficiency and


Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes

Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes

Author: Adam Liwo

Publisher: Springer

Published: 2018-12-19

Total Pages: 849

ISBN-13: 3319958437

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This book provides a comprehensive overview of modern computer-based techniques for analyzing the structure, properties and dynamics of biomolecules and biomolecular processes. It is organized in four main parts; the first one deals with methodology of molecular simulations; the second one with applications of molecular simulations; the third one introduces bioinformatics methods and the use of experimental information in molecular simulations; the last part reports on selected applications of molecular quantum mechanics. This second edition has been thoroughly revised and updated to include the latest progresses made in the respective field of research.


Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods

Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods

Author:

Publisher: Academic Press

Published: 2010-06-14

Total Pages: 433

ISBN-13: 0123808995

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Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. - Publishes articles, invited reviews and proceedings of major international conferences and workshops - Written by leading international researchers in quantum and theoretical chemistry - Highlights important interdisciplinary developments