Quantum Mechanical Molecular Mechanical Approaches For The Investigation Of Chemical Systems Recent Developments And Advanced Applications
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Quantum Mechanical Molecular Mechanical Approaches For The Investigation Of Chemical Systems Recent Developments And Advanced Applications
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Author : Thomas S. Hofer
language : en
Publisher: Frontiers Media SA
Release Date : 2018-11-28
Quantum Mechanical Molecular Mechanical Approaches For The Investigation Of Chemical Systems Recent Developments And Advanced Applications written by Thomas S. Hofer and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-28 with categories.
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.
Computer Simulations In Molecular Biology
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Author : Hiqmet Kamberaj
language : en
Publisher: Springer Nature
Release Date : 2023-07-31
Computer Simulations In Molecular Biology written by Hiqmet Kamberaj and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-31 with Science categories.
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.
Application Of Optimization Algorithms In Chemistry
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Author : Jorge M. C. Marques
language : en
Publisher: Frontiers Media SA
Release Date : 2020-06-08
Application Of Optimization Algorithms In Chemistry written by Jorge M. C. Marques and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-06-08 with categories.
This eBook is dedicated to Prof. William L. Hase, who passed away on Monday, March 23, 2020.
Scientific And Engineering Computations For The 21st Century Methodologies And Applications
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Author : M. Mori
language : en
Publisher: Elsevier
Release Date : 2002-12-03
Scientific And Engineering Computations For The 21st Century Methodologies And Applications written by M. Mori and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-12-03 with Computers categories.
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.
Report Of The Committee On Proposal Evaluation For Allocation Of Supercomputing Time For The Study Of Molecular Dynamics
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Author : National Academies of Sciences, Engineering, and Medicine
language : en
Publisher: National Academies Press
Release Date : 2016-10-31
Report Of The Committee On Proposal Evaluation For Allocation Of Supercomputing Time For The Study Of Molecular Dynamics written by National Academies of Sciences, Engineering, and Medicine and has been published by National Academies Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-10-31 with Science categories.
This report describes the work of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, Seventh Round. The committee evaluated submissions received in response to a Request for Proposals (RFP) for biomolecular simulation time on Anton, a supercomputer specially designed and built by D.E. Shaw Research (DESRES). Over the past five years, DESRES has made an Anton system housed at the Pittsburgh Supercomputing Center (PSC) available to the non-commercial research community, based on the advice of previous National Research Council committees. As in prior rounds, the goal of the seventh RFP for simulation time on Anton is to continue to facilitate breakthrough research in the study of biomolecular systems by providing a massively parallel system specially designed for molecular dynamics simulations. The program seeks to continue to support research that addresses important and high impact questions demonstrating a clear need for Anton's special capabilities. Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, Seventh Round is the report of the committee's evaluation of proposals based on scientific merit, justification for requested time allocation, and investigator qualifications and past accomplishments. This report identifies the proposals that best met the selection criteria.
Scientific And Technical Aerospace Reports
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Author :
language : en
Publisher:
Release Date : 1995
Scientific And Technical Aerospace Reports written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Aeronautics categories.
Computational Approaches To Study The Impact Of Mutations On Disease And Drug Resistance
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Author : Nir Ben-Tal
language : en
Publisher: Frontiers Media SA
Release Date : 2022-01-27
Computational Approaches To Study The Impact Of Mutations On Disease And Drug Resistance written by Nir Ben-Tal and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-01-27 with Science categories.
Multidisciplinary Research In Arts Science Commerce Volume 15
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Author : Chief Editor- Biplab Auddya, Editor- Dr. Bijikumary P, Dr. Pravin Vivek Kaslikar, Prof. Rohit Kulkarni, Mr. Enock I, Dr. J.Sathish Kumar, Dr. Balaji Shivraj Hokarne
language : en
Publisher: The Hill Publication
Release Date : 2024-12-19
Multidisciplinary Research In Arts Science Commerce Volume 15 written by Chief Editor- Biplab Auddya, Editor- Dr. Bijikumary P, Dr. Pravin Vivek Kaslikar, Prof. Rohit Kulkarni, Mr. Enock I, Dr. J.Sathish Kumar, Dr. Balaji Shivraj Hokarne and has been published by The Hill Publication this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-12-19 with Antiques & Collectibles categories.
National Institutes Of Health Annual Report Of International Activities
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Author : John E. Fogarty International Center for Advanced Study in the Health Sciences
language : en
Publisher:
Release Date : 1996
National Institutes Of Health Annual Report Of International Activities written by John E. Fogarty International Center for Advanced Study in the Health Sciences and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Medicine categories.
Structure Based Drug Design For Diagnosis And Treatment Of Neurological Diseases
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Author : Rona R. Ramsay
language : en
Publisher: Frontiers Media SA
Release Date : 2017-03-24
Structure Based Drug Design For Diagnosis And Treatment Of Neurological Diseases written by Rona R. Ramsay and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-03-24 with categories.
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