Combining Quantum Mechanics And Molecular Mechanics Some Recent Progresses In Qm Mm Methods

Author :
Publisher : Academic Press
ISBN 13 : 0123808995
Total Pages : 433 pages
Book Rating : 4.98/5 ( download)

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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

Author : Jiali Gao
Publisher :
ISBN 13 :
Total Pages : 328 pages
Book Rating : 4.22/5 ( download)

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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.

Author : Hai Lin
Publisher : American Chemical Society
ISBN 13 : 0841299501
Total Pages : 163 pages
Book Rating : 4.04/5 ( download)

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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.

Author : Jean-Louis Rivail
Publisher : Springer
ISBN 13 : 3319216260
Total Pages : 523 pages
Book Rating : 4.63/5 ( download)

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Download or read book Quantum Modeling of Complex Molecular Systems written by Jean-Louis Rivail and published by Springer. This book was released on 2015-10-13 with total page 523 pages. Available in PDF, EPUB and Kindle. Book excerpt: This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.

Author :
Publisher : Academic Press
ISBN 13 : 0128104007
Total Pages : 408 pages
Book Rating : 4.02/5 ( download)

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Download or read book Advances in Quantum Chemistry: Lowdin Volume written by and published by Academic Press. This book was released on 2017-02-12 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry: Lowdin Volume presents a series of articles exploring aspects of the application of quantum mechanics to atoms, molecules, and solids. Celebrates Per-Olov Lowdin, who would have been 100 in 2016 Contains papers by many who use his ideas in theoretical chemistry and physics today

Author : Thomas S. Hofer
Publisher : Frontiers Media SA
ISBN 13 : 2889456269
Total Pages : 188 pages
Book Rating : 4.60/5 ( download)

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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.

Author : James D. Kubicki
Publisher : John Wiley & Sons
ISBN 13 : 1118845161
Total Pages : 440 pages
Book Rating : 4.65/5 ( download)

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Download or read book Molecular Modeling of Geochemical Reactions written by James D. Kubicki and published by John Wiley & Sons. This book was released on 2016-07-22 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.

Author :
Publisher : Academic Press
ISBN 13 : 0128028688
Total Pages : 398 pages
Book Rating : 4.81/5 ( download)

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Download or read book Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part A written by and published by Academic Press. This book was released on 2015-08-06 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents a series of articles concerning current important topics in quantum chemistry. Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology Features detailed reviews written by leading international researchers

Author :
Publisher : Academic Press
ISBN 13 : 0323991890
Total Pages : 408 pages
Book Rating : 4.96/5 ( download)

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Download or read book Jack Sabin, Scientist and Friend written by and published by Academic Press. This book was released on 2022-09-22 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: Jack Sabin, Scientist and Friend, Volume 85 in the Advances in Quantum Chemistry series, highlights new advances in the field, with chapters in this new release including: Elastic scattering of electrons and positrons from alkali atoms, Dissipative dynamics in many-atom systems, Shape sensitive Raman scattering from Nano-particles, Experience in E-learning and Artificial Intelligence, Structure and Correlation of Charges in a Harmonic Trap, Simulation of Molecular Spectroscopy in Binary Solvents, Approach for Orbital and Total Mean Excitation Energies of Atoms, and A New Generation of Quasiparticle Self-Energies. Additional sections cover: The stopping power of relativistic targets, Density functional methods for extended helical systems, Inspecting nlm-distributions due to charge exchange collisions of bare ions with hydrogen, Long-lived molecular dications: a selected probe for double ionization, and much more. Provides the authority and expertise of leading contributors from an international board of authors Presents the latest release in Advances in Quantum Chemistry serials Updated release includes the latest information on Jack Sabin, Scientist and Friend

Author : Sylvio Canuto
Publisher : Springer Science & Business Media
ISBN 13 : 1402082703
Total Pages : 536 pages
Book Rating : 4.02/5 ( download)

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Download or read book Solvation Effects on Molecules and Biomolecules written by Sylvio Canuto and published by Springer Science & Business Media. This book was released on 2010-07-03 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is an interdisciplinary treatise on the theoretical approach to solvation problems. It describes the essential details of the theoretical methods and places them into the context of modern applications, and hence is of broad interest to theoreticians and experimentalists. The assembly of these modern methods and applications into one volume is a unique contribution to date and gives a broad and ample description of the field in its present stage of development.