Molecular Dynamics

Molecular Dynamics
Author: Perla Balbuena
Publisher: Elsevier
Total Pages: 971
Release: 1999-04-22
Genre: Science
ISBN: 0080536840

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The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Classical and Quantum Molecular Dynamics in NMR Spectra

Classical and Quantum Molecular Dynamics in NMR Spectra
Author: Sławomir Szymański
Publisher: Springer
Total Pages: 402
Release: 2018-05-24
Genre: Science
ISBN: 3319907816

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The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics NMR-observable molecular phenomena where quantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As an introduction to this exciting research field, selected aspects of the quantum mechanics of isolated systems undergoing rotational tunnelling are reviewed, together with some basic information about quantum systems interacting with their condensed environment. The quantum theory of rate processes evidenced in the NMR lineshapes of molecular rotors is presented, and illustrated with appropriate experimental examples from both solid- and liquid-phase spectra. In this context, the everlasting problem of the quantum-to-classical transition is discussed at a quantitative level. The book will be suitable for graduate students and new and practising researchers using NMR techniques.

Molecular Interactions

Molecular Interactions
Author: David A. Micha
Publisher: John Wiley & Sons
Total Pages: 400
Release: 2020-01-02
Genre: Science
ISBN: 0470290749

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A modern, comprehensive text and reference describing intermolecular forces, this book begins with coverage of the concepts and methods for simpler systems, then moves on to more advanced subjects for complex systems – emphasizing concepts and methods used in calculations with realistic models and compared with empirical data. Contains applications to many physical systems and worked examples Proceeds from introductory material to advanced modern treatments Has relevance for new materials, biological phenomena, and energy and fuels production

NMR of Biological Macromolecules

NMR of Biological Macromolecules
Author: Chariklia I. Stassinopoulou
Publisher: Springer Science & Business Media
Total Pages: 367
Release: 2013-06-29
Genre: Science
ISBN: 3642791581

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Provided here are the latest techniques of NMR as applied to the study of proteins, carbohydrates and nucleic acids. The first chapters are devoted to an introduction to NMR and parameters related to molecular structure and molecular interactions. NMR experiments from basic 1D to 2D, 3D and 4D, used in combination with isotopically labelled molecules, are described and a general strategy is presented for biomacromolecular structure determination. Subsequent chapters deal with more advanced principles and techniques and their applications to structural and dynamic processes involving biomacromolecules in solution. Advanced results on peptide, protein, oligosaccharide and nucleic acid structure and recognition are presented.

Molecular Interactions

Molecular Interactions
Author: Aurelia Meghea
Publisher: BoD – Books on Demand
Total Pages: 386
Release: 2012-02-29
Genre: Medical
ISBN: 9535100793

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In a classical approach materials science is mainly dealing with interatomic interactions within molecules, without paying much interest on weak intermolecular interactions. However, the variety of structures actually is the result of weak ordering because of noncovalent interactions. Indeed, for self-assembly to be possible in soft materials, it is evident that forces between molecules must be much weaker than covalent bonds between the atoms of a molecule. The weak intermolecular interactions responsible for molecular ordering in soft materials include hydrogen bonds, coordination bonds in ligands and complexes, ionic and dipolar interactions, van der Waals forces, and hydrophobic interactions. Recent evolutions in nanosciences and nanotechnologies provide strong arguments to support the opportunity and importance of the topics approached in this book, the fundamental and applicative aspects related to molecular interactions being of large interest in both research and innovative environments. We expect this book to have a strong impact at various education and research training levels, for young and experienced researchers from both academia and industry.

Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods

Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods
Author:
Publisher: Academic Press
Total Pages: 433
Release: 2010-06-14
Genre: Science
ISBN: 0123808995

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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

Molecular Quantum Dynamics

Molecular Quantum Dynamics
Author: Fabien Gatti
Publisher: Springer Science & Business Media
Total Pages: 281
Release: 2014-04-09
Genre: Science
ISBN: 3642452906

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This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Molecular Physics

Molecular Physics
Author: Theodore Buyana
Publisher: World Scientific
Total Pages: 780
Release: 1997-07-15
Genre: Science
ISBN: 9813103434

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This book combines in one concise volume the diverse work of several similar books in the market. Each chapter is self-contained and designed to serve the needs of graduates and undergraduates in physics, biochemistry and chemistry. Numerous illustrations accompany the material and more than 60 problems in molecular physics are worked out. Tedious mathematics that obscures the essence of physics is avoided. Though mainly theoretical, many important experimental aspects are included and discussed. It aims at teaching, and not commenting on scientific knowledge. An essential compendium, it can be used both as a textbook and a reference.The main features covered include: Quantum-mechanical treatment of molecular physics; theoretical treatment of molecular spectra and experimental techniques in spectroscopy; interatomic interactions, potentials, molecular stability, energy levels, bonds, rotational and vibrational states, anharmonicity, polarization; theoretical consideration of real molecules. Resonance methods (NMR, NQR, EPR and ENDOR. Theory, experimental apparatus, techniques, numerical results, applications and utility thereof).

Nuclear Magnetic Resonance Probes of Molecular Dynamics

Nuclear Magnetic Resonance Probes of Molecular Dynamics
Author: R. Tycko
Publisher: Springer Science & Business Media
Total Pages: 576
Release: 2003-07-31
Genre: Medical
ISBN: 9781402014598

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Nuclear Magnetic Resonance Probes of Molecular Dynamics describes the theoretical basis and experimental techniques that make modern NMR spectroscopy a powerful and flexible tool for probing molecular dynamics in chemical, physical, and biochemical systems. Individual chapters, written by leaders in the development and application of NMR from around the world, treat systems that range from synthetic polymers, liquid crystals, and catalysts to proteins and oligonucleotides and techniques that include deuterium NMR, magic angle spinning, multidimensional spectroscopy, and magnetic resonance imaging. A combination of elementary and advanced material makes the book a useful introduction to the field for students at the graduate level as well as an important reference for practising NMR spectroscopists.