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.
Download or read book Computer Simulations in Molecular Biology written by Hiqmet Kamberaj and published by Springer Nature. This book was released on 2023-07-31 with total page 306 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers a range of topics in quantum mechanics and molecular dynamics simulation, including computational modeling and machine learning approaches. The book also provides a Python GUI and tutorials for simulating molecular biological systems and presents case studies of quantum mechanics simulations for predicting electronic properties. Its pedagogical formatting makes it easy for students to understand and follow and has been praised for providing clear and detailed explanations of complex topics. This book is ideal for graduate students and researchers in theoretical and computational biophysics, physics, chemistry, and materials science, as well as postgraduates in applied mathematics, computer science, and bioinformatics.
Download or read book Computational Approaches to Study the Impact of Mutations on Disease and Drug Resistance written by Nir Ben-Tal and published by Frontiers Media SA. This book was released on 2022-01-27 with total page 139 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Challenges in Computational Enzymology written by Vicent Moliner and published by Frontiers Media SA. This book was released on 2019-12-31 with total page 173 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Energy and Water Development Appropriations for 2014 written by United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development and published by . This book was released on 2013 with total page 892 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments written by Heribert Reis and published by Frontiers Media SA. This book was released on 2022-06-23 with total page 130 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book National Institutes of Health Annual Report of International Activities written by John E. Fogarty International Center for Advanced Study in the Health Sciences and published by . This book was released on with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Recent Developments and Applications of Modern Density Functional Theory written by Jorge M. Seminario and published by Elsevier. This book was released on 1996-11-18 with total page 863 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials.The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.
Download or read book Near Infrared Spectroscopy written by Yukihiro Ozaki and published by Springer Nature. This book was released on 2020-11-13 with total page 593 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides knowledge of the basic theory, spectral analysis methods, chemometrics, instrumentation, and applications of near-infrared (NIR) spectroscopy—not as a handbook but rather as a sourcebook of NIR spectroscopy. Thus, some emphasis is placed on the description of basic knowledge that is important in learning and using NIR spectroscopy. The book also deals with applications for a variety of research fields that are very useful for a wide range of readers from graduate students to scientists and engineers in both academia and industry. For readers who are novices in NIR spectroscopy, this book provides a good introduction, and for those who already are familiar with the field it affords an excellent means of strengthening their knowledge about NIR spectroscopy and keeping abreast of recent developments.
Download or read book Scientific and Engineering Computations for the 21st Century Methodologies and Applications written by M. Mori and published by Elsevier. This book was released on 2002-12-03 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: The 20th century saw tremendous achievements and progress in science and technology. Undoubtedly, computers and computer-related technologies acted as one of vital catalysts for accelerating this progress in the latter half of the century. The contributions of mathematical sciences have been equally profound, and the synergy between mathematics and computer science has played a key role in accelerating the progress of both fields as well as science and engineering. Mathematical sciences will undoubtedly continue to play this vital role in this new century. In particular, mathematical modeling and numerical simulation will continue to be among the essential methodologies for solving massive and complex problems that arise in science, engineering and manufacturing. Underpinning this all from a sound, theoretical perspective will be numerical algorithms. In recognition of this observation, this volume focuses on the following specific topics. (1) Fundamental numerical algorithms (2) Applications of numerical algorithms (3) Emerging technologies. The articles included in this issue by experts on advanced scientific and engineering computations from numerous countries elucidate state-of-the-art achievements in these three topics from various angles and suggest the future directions. Although we cannot hope to cover all the aspects in scientific and engineering computations, we hope that the articles will interest, inform and inspire members of the science and engineering community.
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
Download or read book Research and Technology Program Digest written by United States. National Aeronautics and Space Administration and published by . This book was released on with total page 792 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Structure Based Drug Design for Diagnosis and Treatment of Neurological Diseases written by Rona R. Ramsay and published by Frontiers Media SA. This book was released on 2017-03-24 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: European Cooperation in Science and Technology (COST) supports the collaboration of nationally-funded science and technology research through the creation of networks. COST is the longest-running European framework enhancing cooperation among researchers, engineers and scholars across Europe. The COST Action CM1103 “Structure-based drug design for diagnosis and treatment of neurological diseases: dissecting and modulating complex function in the monoaminergic systems of the brain” is a good example of the advances possible through interdisciplinary collaboration on difficult problems. COST Action CM1103 brought together 28 research groups from 18 countries to collaborate for four years on multi-target drug design for complex neuropathologies. The interdisciplinary expertise of the members is spans the range from computational enzymology to human studies, providing outstanding opportunities for the interdisciplinary development of trainees, and is reflected in the articles in this e-book. This Research Topic covers progress in multi-target drug design for the complex neuropathologies of the monoamine system that are apparent, for example, in Alzheimer’s disease. After a mini-review to introduce the topic of multi-target drug design, the other articles review the Research topic from their own perspective, two from computational approaches, three from medicinal chemistry, two from molecular pharmacology, and two from studies in whole brain. This multi-faceted approach describes new compounds, new methodology, and advances in the basic science of understanding the brain. This Ebook is based upon work from COST Action (CM1103 “Structure-based drug design for diagnosis and treatment of neurological diseases: dissecting and modulating complex function in the monoaminergic systems of the brain"), supported by COST (European Cooperation in Science and Technology). COST (European Cooperation in Science and Technology) is a pan-European intergovernmental framework. Its mission is to enable break-through scientific and technological developments leading to new concepts and products and thereby contribute to strengthening Europe’s research and innovation capacities. It allows researchers, engineers and scholars to jointly develop their own ideas and take new initiatives across all fields of science and technology, while promoting multi- and interdisciplinary approaches. COST aims at fostering a better integration of less research intensive countries to the knowledge hubs of the European Research Area. The COST Association, an International not-for-profit Association under Belgian Law, integrates all management, governing and administrative functions necessary for the operation of the framework. The COST Association has currently 36 Member Countries. www.cost.eu
Download or read book NASA Technical Memorandum written by and published by . This book was released on 1984 with total page 220 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Research and Development in Progress written by and published by . This book was released on 1973 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1994 with total page 892 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Energy and Water Development Appropriations for 2017 Department of Energy Secretary of Energy written by United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development and published by . This book was released on 2016 with total page 1060 pages. Available in PDF, EPUB and Kindle. Book excerpt:
