Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications

Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications
Title Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications PDF eBook
Author Thomas S. Hofer
Publisher Frontiers Media SA
Pages 188
Release 2018-11-28
Genre
ISBN 2889456269

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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

Computer Simulations in Molecular Biology
Title Computer Simulations in Molecular Biology PDF eBook
Author Hiqmet Kamberaj
Publisher Springer Nature
Pages 306
Release 2023-07-31
Genre Science
ISBN 3031348397

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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.

Computational Approaches to Study the Impact of Mutations on Disease and Drug Resistance

Computational Approaches to Study the Impact of Mutations on Disease and Drug Resistance
Title Computational Approaches to Study the Impact of Mutations on Disease and Drug Resistance PDF eBook
Author Nir Ben-Tal
Publisher Frontiers Media SA
Pages 139
Release 2022-01-27
Genre Science
ISBN 2889742121

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Challenges in Computational Enzymology

Challenges in Computational Enzymology
Title Challenges in Computational Enzymology PDF eBook
Author Vicent Moliner
Publisher Frontiers Media SA
Pages 173
Release 2019-12-31
Genre
ISBN 2889632725

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Energy and Water Development Appropriations for 2014

Energy and Water Development Appropriations for 2014
Title Energy and Water Development Appropriations for 2014 PDF eBook
Author United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development
Publisher
Pages 892
Release 2013
Genre Federal aid to energy development
ISBN

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Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments

Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments
Title Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments PDF eBook
Author Heribert Reis
Publisher Frontiers Media SA
Pages 130
Release 2022-06-23
Genre Science
ISBN 2889764109

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National Institutes of Health Annual Report of International Activities

National Institutes of Health Annual Report of International Activities
Title National Institutes of Health Annual Report of International Activities PDF eBook
Author John E. Fogarty International Center for Advanced Study in the Health Sciences
Publisher
Pages 472
Release
Genre Medicine
ISBN

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