Download or read book Quantum Simulations of Materials and Biological Systems written by Jun Zeng and published by Springer Science & Business Media. This book was released on 2012-07-26 with total page 203 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems. The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided. Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries.
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.
Download or read book Multi scale Quantum Models for Biocatalysis written by Darrin M. York and published by Springer Science & Business Media. This book was released on 2009-05-30 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt: “Multi-scale Quantum Models for Biocatalysis” explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in theoretical, computational chemistry, and biophysics. This book presents detailed reviews concerning the development of various techniques, including ab initio molecular dynamics, density functional theory, combined QM/MM methods, solvation models, force field methods, and free-energy estimation techniques, as well as successful applications of multi-scale methods in the biocatalysis systems including several protein enzymes and ribozymes. This book is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology and for students exposed to these research areas.
Download or read book QUANTUM MECHANICAL SIMULATION METHODS written by Collectif and published by . This book was released on 1996-02 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 QM MM Studies of Light responsive Biological Systems written by Tadeusz Andruniów and published by Springer Nature. This book was released on 2020-10-27 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book, a consecutive contribution to the series Challenges and Advances in Computational Chemistry and Physics, focuses on understanding the photoinduced processes in biological systems. Understanding and fine control of light fate in molecules is vital for the progress of society and environmental safety. Light induced changes of various physico-chemical and spectroscopic properties in nucleic acids and proteins is the basis of fundamental biological events such as vision, DNA photodamage or photosensing. The investigation of these processes is challenging to both theoretical and experimental studies. This volume encompasses the quantum mechanics/molecular mechanics theory in several subfields, including: advanced computational methods for nucleic acids and proteins systems; dynamics, spectroscopic and physico-chemical properties of biological photoreceptors; DNA photodamage. This book is of interest to readers in both fundamental and application-oriented research by overviewing recent achievements in computational modeling of excited states in nucleic acids and proteins.
Download or read book Computer Simulation Studies in Condensed Matter Physics XVIII written by David P. Landau and published by Springer Science & Business Media. This book was released on 2007-08-02 with total page 174 pages. Available in PDF, EPUB and Kindle. Book excerpt: This status report features the most recent developments in the field, spanning a wide range of topical areas in the computer simulation of condensed matter/materials physics. Both established and new topics are included, ranging from the statistical mechanics of classical magnetic spin models to electronic structure calculations, quantum simulations, and simulations of soft condensed matter.
Download or read book Computer Simulations in Condensed Matter From Materials to Chemical Biology Volume 1 written by Mauro Ferrario and published by Springer. This book was released on 2007-03-09 with total page 716 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.
Download or read book Large Scale Quantum Mechanical Enzymology written by Greg Lever and published by Springer. This book was released on 2015-06-06 with total page 162 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work establishes linear-scaling density-functional theory (DFT) as a powerful tool for understanding enzyme catalysis, one that can complement quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics simulations. The thesis reviews benchmark studies demonstrating techniques capable of simulating entire enzymes at the ab initio quantum-mechanical level of accuracy. DFT has transformed the physical sciences by allowing researchers to perform parameter-free quantum-mechanical calculations to predict a broad range of physical and chemical properties of materials. In principle, similar methods could be applied to biological problems. However, even the simplest biological systems contain many thousands of atoms and are characterized by extremely complex configuration spaces associated with a vast number of degrees of freedom. The development of linear-scaling density-functional codes makes biological molecules accessible to quantum-mechanical calculation, but has yet to resolve the complexity of the phase space. Furthermore, these calculations on systems containing up to 2,000 atoms can capture contributions to the energy that are not accounted for in QM/MM methods (for which the Nobel prize in Chemistry was awarded in 2013) and the results presented here reveal profound shortcomings in said methods.
Download or read book Quantum Chemistry Simulation of Biological Molecules written by Eudenilson L. Albuquerque and published by Cambridge University Press. This book was released on 2021-02-11 with total page 435 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers quantum chemical simulation of molecular systems and their quantum chemical properties, alongside the most cutting-edge biomedical applications.
Download or read book Quantum Simulation of Many body Dynamics written by Kushal Seetharam and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum computers and simulators have the potential to improve our understanding of physics, material science, chemistry, and biology by providing a window into the dynamics of quantum many-body systems that appear in these fields. In addition to growing our knowledge of fundamental science, an increased understanding of these systems could lead to technological innovations in energy, industrial processes, and medicine. There are several different quantum hardware platforms and simulation modalities, however, which can be used to perform quantum simulations of many-body dynamics. This thesis seeks to uncover guidelines to a seemingly simply question: how do we answer useful questions using quantum simulators? Answering this involves learning what are good questions to ask quantum simulators, which questions should be asked to which platforms, and how we should ask each question (digital, analog, or hybrid simulation). We develop intuition for these guidelines by exploring three quantum simulation contexts: Bose-Fermi mixtures, dissipative spin chains, and nuclear magnetic resonance (NMR) spectroscopy experiments.
Download or read book Molecular Simulations written by Saman Alavi and published by John Wiley & Sons. This book was released on 2020-06-29 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.
Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Download or read book Computer Simulation Studies in Condensed Matter Physics XX written by David P. Landau and published by . This book was released on 2010-02-23 with total page 200 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume represents a "status report" emanating from presentations made during the 20th Annual Workshop on Computer Simulations Studies in Condensed Matter Physics. It provides a broad overview of the most recent advances in the field, spanning the range from statistical physics to soft condensed matter and biological systems. Results on nanostructures and materials are included as are several descriptions of advances in quantum simulations and quantum computing as well as.methodological advances.
Download or read book Solid State Quantum Information An Advanced Textbook Quantum Aspect Of Many body Systems written by Wonmin Son and published by World Scientific. This book was released on 2018-02-22 with total page 211 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book on solid state physics has been written with an emphasis on recent developments in quantum many-body physics approaches. It starts by covering the classical theory of solids and electrons and describes how this classical model has failed. The authors then present the quantum mechanical model of electrons in a lattice and they also discuss the theory of conductivity. Extensive reviews on the topic are provided in a compact manner so that any non-specialist can follow from the beginning.The authors cover the system of magnetism in a similar way and various problems in magnetic materials are discussed. The book also discusses the Ising chain, the Heisenberg model, the Kondo effect and superconductivity, amongst other relevant topics.In the final chapter, the authors present some works related to contemporary research topics, such as quantum entanglement in many-body systems and quantum simulations. They also include a short review of some of the possible applications of solid state quantum information in biological systems.
Download or read book Graphene Oxide Physics and Applications written by Jijun Zhao and published by Springer. This book was released on 2014-10-23 with total page 161 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives a comprehensive overview of graphene oxides (GO) from atomic structures and fundamental properties to technological applications. Atomic structural models, electronic properties, mechanical properties, optical properties, and functionalizing and compositing of GO are illustrated. Moreover, the excellent physical and chemical properties offer GO promising applications in electronic nanodevices, chemical sensors and catalyst, energy storage, and biotechnology, which are also presented in this book. Therefore, this book is of interest to researchers in physics, chemistry, materials science, and nanoscience.
Download or read book Quantum Computing written by N.B. Singh and published by N.B. Singh. This book was released on with total page 686 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Quantum Computing" is a comprehensive and accessible exploration of one of the most exciting and rapidly evolving fields in modern science. Written with both beginners and advanced enthusiasts in mind, this book offers a captivating journey through the world of quantum computing without the need for complex mathematical formulas. With 50 engaging chapters covering a wide range of topics, readers will discover the fascinating principles behind quantum mechanics and how they are harnessed to revolutionize computing, cryptography, telecommunications, and even our understanding of consciousness and the universe itself. From the basics of qubits and superposition to advanced applications like quantum cryptography and artificial intelligence, this book presents complex concepts in a clear and easy-to-understand manner, making it suitable for readers of all backgrounds. Whether you're a curious novice or a seasoned quantum enthusiast, "Quantum Computing" offers a captivating glimpse into the extraordinary possibilities of the quantum world.
