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Combined Quantum Mechanical And Molecular Mechanical Methods
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Book Synopsis Combined Quantum Mechanical and Molecular Mechanical Methods by : Jiali Gao
Download or read book Combined Quantum Mechanical and Molecular Mechanical Methods written by Jiali Gao and published by . This book was released on 1998 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: Combined quantum mechanical and molecular mechanical methods (QM/MM) is one of the most promising approaches for quantum mechanical calculations of chemical processes in solution and in enzymes. This book provides an in-depth survey of the methods and applications of these combined techniques in chemistry and biochemistry.
Book Synopsis Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods by :
Download or read book Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods written by and published by Academic Press. This book was released on 2010-06-14 with total page 433 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications by : Thomas S. Hofer
Download or read book Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications written by Thomas S. Hofer and published by Frontiers Media SA. This book was released on 2018-11-28 with total page 188 pages. Available in PDF, EPUB and Kindle. Book excerpt: The QM/MM method, short for quantum mechanical/molecular mechanical, is a highly versatile approach for the study of chemical phenomena, combining the accuracy of quantum chemistry to describe the region of interest with the efficiency of molecular mechanical potentials to represent the remaining part of the system. Originally conceived in the 1970s by the influential work of the the Nobel laureates Martin Karplus, Michael Levitt and Arieh Warshel, QM/MM techniques have evolved into one of the most accurate and general approaches to investigate the properties of chemical systems via computational methods. Whereas the first applications have been focused on studies of organic and biomolecular systems, a large variety of QM/MM implementations have been developed over the last decades, extending the range of applicability to address research questions relevant for both solution and solid-state chemistry as well. Despite approaching their 50th anniversary in 2022, the formulation of improved QM/MM methods is still an active field of research, with the aim to (i) extend the applicability to address an even broader range of research questions in chemistry and related disciplines, and (ii) further push the accuracy achieved in the QM/MM description beyond that of established formulations. While being a highly successful approach on its own, the combination of the QM/MM strategy with other established theoretical techniques greatly extends the capabilities of the computational approaches. For instance the integration of a suitable QM/MM technique into the highly successful Monte-Carlo and molecular dynamics simulation protocols enables the description of the chemical systems on the basis of an ensemble that is in part constructed on a quantum-mechanical basis. This eBook presents the contributions of a recent Research Topic published in Frontiers in Chemistry, that highlight novel approaches as well as advanced applications of QM/MM method to a broad variety of targets. In total 2 review articles and 10 original research contributions from 48 authors are presented, covering 12 different countries on four continents. The range of research questions addressed by the individual contributions provide a lucid overview on the versatility of the QM/MM method, and demonstrate the general applicability and accuracy that can be achieved for different problems in chemical sciences. Together with the development of improved algorithms to enhance the capabilities of quantum chemical methods and the continuous advancement in the capacities of computational resources, it can be expected that the impact of QM/MM methods in chemical sciences will be further increased already in the near future.
Book Synopsis Combined Quantum Mechanical and Molecular Mechanical Methods by : Iris Stefanie Antes
Download or read book Combined Quantum Mechanical and Molecular Mechanical Methods written by Iris Stefanie Antes and published by . This book was released on 1998 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Development and Application of Combined Quantum Mechanical and Molecular Mechanical Methods by : Rui Lai
Download or read book Development and Application of Combined Quantum Mechanical and Molecular Mechanical Methods written by Rui Lai and published by . This book was released on 2014 with total page 64 pages. Available in PDF, EPUB and Kindle. Book excerpt: Compromising of computational cost and accuracy, combined quantum mechanical and molecular mechanical (QM/MM) methods are practical methods for studying large molecular systems. The use of induced dipole polarizable force fields can significantly improve the accuracy of MM and QM/MM methods. However, induced dipole models tend to overestimate the polarization energy at short interaction distances. Damping functions can be applied to reduce the over polarization. MM-MM damping schemes have been developed to correct the overestimated polarization between MM atoms; QM-MM damping scheme has not been developed. In this thesis, a QM-MM damping scheme is developed for the damping of the MM dipole polarizability when the MM atoms are in short interacting distance with QM atoms. With this damping scheme, the induced dipole polarization energies in QM/MM calculation can reproduce the values from accurate QM calculations. A general protocol for applying QM/MM methods to study enzyme catalysis is established, and applied to compute the activation free energy of the hydrogen abstraction reaction of camphor catalyzed by cytochrome enzyme P450cam. The estimated activation free energy is in good agreement with the experiments and the results obtained from other QM/MM methods.
Book Synopsis Molecular Dynamics by : Perla Balbuena
Download or read book Molecular Dynamics written by Perla Balbuena and published by Elsevier. This book was released on 1999-04-22 with total page 971 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers• Provides chemical reactions, interfaces, catalysis, surface phenomena and solidsAlthough the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.
Book Synopsis Methods of Molecular Quantum Mechanics by : Valerio Magnasco
Download or read book Methods of Molecular Quantum Mechanics written by Valerio Magnasco and published by John Wiley & Sons. This book was released on 2009-10-29 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: Methods of Molecular Quantum Mechanics This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulae Introductory use of density matrix techniques for interpreting properties of many-body systems An introduction to valence bond methods with an explanation of the origin of the chemical bond A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences.
Book Synopsis Proceedings of the Symposium on Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials by : American Chemical Society
Download or read book Proceedings of the Symposium on Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials written by American Chemical Society and published by . This book was released on 2003 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Elementary Methods of Molecular Quantum Mechanics by : Valerio Magnasco
Download or read book Elementary Methods of Molecular Quantum Mechanics written by Valerio Magnasco and published by Elsevier. This book was released on 2006-12-20 with total page 750 pages. Available in PDF, EPUB and Kindle. Book excerpt: Elementary Methods of Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations.This book aims to bridge the gap between the classic Coulson's Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny's Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter.* Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics * Simplifies all mathematical formulae for the reader* Provides educational training in basic methodology
Book Synopsis Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions by :
Download or read book Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions written by and published by Academic Press. This book was released on 2015-11-16 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Quantum Mechanics of Molecular Rate Processes by : Raphael D. Levine
Download or read book Quantum Mechanics of Molecular Rate Processes written by Raphael D. Levine and published by Courier Corporation. This book was released on 2011-11-30 with total page 351 pages. Available in PDF, EPUB and Kindle. Book excerpt: This survey of applications of the theory of collisions and rate processes to molecular problems explores collisions of molecules with internal structure, generalized Ehrenfest theorem, theory of reactive collisions, and role of symmetry. It also reviews partitioning technique, equivalent potentials and quasibound states, theory of direct reactions, more. 1969 edition.
Book Synopsis Development and Application of the Combined Quantum Mechanical/molecular Mechanical Method and Density Functional Theory by : Yingkai Zhang
Download or read book Development and Application of the Combined Quantum Mechanical/molecular Mechanical Method and Density Functional Theory written by Yingkai Zhang and published by . This book was released on 2000 with total page 218 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book QM/MM Methods written by Hai Lin and published by American Chemical Society. This book was released on 2024-01-31 with total page 163 pages. Available in PDF, EPUB and Kindle. Book excerpt: Many chemical, physical, and biological processes occur in complex environments and span multiple scales in space and time. Combined (hybrid or integrated) quantum-mechanics/molecular-mechanics (QM/MM) is one family of multiscale algorithms for computer modeling these processes. First introduced in 1976, along with critical developments over the following decades, QM/MM is now a popular and powerful tool that helps scientists simultaneously capture the fundamental atomistic details and the overall big picture of these processes. Instead of providing a comprehensive survey of the QM/MM algorithms and their applications, QM/MM Methods focuses on explaining the key concepts in QM/MM methodology and how to interpret the results in applications. The author frequently uses small “toy” model systems to illustrate the fundamental principles, which can be easily generalized to large model systems. Unavoidably, formal proofs and many technical details are left out, for which readers are referred to the relevant literature. QM/MM Methods helps researchers enter the field with a good starting position, empowering them to ask the right questions in their QM/MM applications and select suitable algorithms to address them.
Book Synopsis Methods of Molecular Quantum Mechanics by : R. McWeeny
Download or read book Methods of Molecular Quantum Mechanics written by R. McWeeny and published by . This book was released on 1989 with total page 598 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since this book was first published 20 years ago, there have been remarkable advances in molecular quantum mechanics. The traditional methods expounded in the first edition have been absorbed into thegrowing field of "computational chemistry": but the whole fabric of the subject has also changed under the impact of techniques originating in theoretical physics. Consequently, besides rewriting much of the original text, it has been necessary to add an almost equal amount of completely new material: this covers second quantization and diagrammatic perturbation theory,symmetric and unitary group methods, new forms of valence bond theory, dynamic properties and response, propagator and equation-of-motiontechniques and the theory of intermolecular forces. Problems (withhints on solutions) appear at the end of each chapter and form a valuable supplement to the text. Like the first edition, this is a "teaching book" which follows a deductive step-by-step path from basic principles up to the current frontiers of research. Although aimed primarily at graduate students and their teachers, it should be standard reference for all who come in contact with modern theories of the electronic structure and properties of molecules. The last twenty years have seen remarkable advances in molecular quantum mechanics. The traditional methods expounded in the first successful edition of this book have been implemented on a grand scale. In the Second Edition, Mcweeny has completly revised the text and has added a wealth of new material and example problems.
Book Synopsis Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems - Recent Developments and Advanced Applications by :
Download or read book Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems - Recent Developments and Advanced Applications written by and published by . This book was released on 2018 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The QM/MM method, short for quantum mechanical/molecular mechanical, is a highly versatile approach for the study of chemical phenomena, combining the accuracy of quantum chemistry to describe the region of interest with the efficiency of molecular mechanical potentials to represent the remaining part of the system. Originally conceived in the 1970s by the influential work of the the Nobel laureates Martin Karplus, Michael Levitt and Arieh Warshel, QM/MM techniques have evolved into one of the most accurate and general approaches to investigate the properties of chemical systems via computational methods. Whereas the first applications have been focused on studies of organic and biomolecular systems, a large variety of QM/MM implementations have been developed over the last decades, extending the range of applicability to address research questions relevant for both solution and solid-state chemistry as well. Despite approaching their 50th anniversary in 2022, the formulation of improved QM/MM methods is still an active field of research, with the aim to (i) extend the applicability to address an even broader range of research questions in chemistry and related disciplines, and (ii) further push the accuracy achieved in the QM/MM description beyond that of established formulations. While being a highly successful approach on its own, the combination of the QM/MM strategy with other established theoretical techniques greatly extends the capabilities of the computational approaches. For instance the integration of a suitable QM/MM technique into the highly successful Monte-Carlo and molecular dynamics simulation protocols enables the description of the chemical systems on the basis of an ensemble that is in part constructed on a quantum-mechanical basis. This eBook presents the contributions of a recent Research Topic published in Frontiers in Chemistry, that highlight novel approaches as well as advanced applications of QM/MM method to a broad variety of targets. In total 2 review articles and 10 original research contributions from 48 authors are presented, covering 12 different countries on four continents. The range of research questions addressed by the individual contributions provide a lucid overview on the versatility of the QM/MM method, and demonstrate the general applicability and accuracy that can be achieved for different problems in chemical sciences. Together with the development of improved algorithms to enhance the capabilities of quantum chemical methods and the continuous advancement in the capacities of computational resources, it can be expected that the impact of QM/MM methods in chemical sciences will be further increased already in the near future.
Book Synopsis Quantum Mechanical Simulation Methods for Studying Biological Systems by : Dominique Bicout
Download or read book Quantum Mechanical Simulation Methods for Studying Biological Systems written by Dominique Bicout and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is now generally agreed that a deeper understanding of biological processes requires a multi-disciplinary approach employing the tools of biology, chemistry, and physics. Such understanding involves study of biomacromolecules and their functions, which includes how they interact, their reactions, and how information is transmitted between them. This volume is devoted to quantum mechanical simulation techniques, which have developed rapidly in recent years. It covers quantum mechanical calculations of large systems, molecular dynamics combining quantum and classical algorithms, quantum dynamical simulations, and electron and proton transfer processes in proteins and in solutions.
Book Synopsis Methods of Molecular Quantum Mechanics by : R. McWeeny
Download or read book Methods of Molecular Quantum Mechanics written by R. McWeeny and published by . This book was released on 1969 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: The last twenty years have seen remarkable advances in molecular quantum mechanics. The traditional methods expounded in the first successful edition of this book have been implemented on a grand scale. In the Second Edition, McWeeny has completely revised the text and has added a wealth of new material and example problems. Key Features * Self-contained development of modern quantum theory of molecular electronic structure and properties * Assumes only an elementary quantum mechanics background * Mathematical methods (vector spaces, representations, group theory, etc.) built up as required * Latest advances (use of second quantization, unitary group, propagators all developed assuming no previous knowledge)
