Quantum Mechanical Simulation Methods for Studying Biological Systems

Quantum Mechanical Simulation Methods for Studying Biological Systems

Author: Dominique Bicout

Publisher: Springer Science & Business Media

Published: 2013-03-09

Total Pages: 324

ISBN-13: 3662096382

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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.


Computational Modeling of Biological Systems

Computational Modeling of Biological Systems

Author: Nikolay V Dokholyan

Publisher: Springer Science & Business Media

Published: 2012-02-12

Total Pages: 360

ISBN-13: 1461421454

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Computational modeling is emerging as a powerful new approach to study and manipulate biological systems. Multiple methods have been developed to model, visualize, and rationally alter systems at various length scales, starting from molecular modeling and design at atomic resolution to cellular pathways modeling and analysis. Higher time and length scale processes, such as molecular evolution, have also greatly benefited from new breeds of computational approaches. This book provides an overview of the established computational methods used for modeling biologically and medically relevant systems.


Dynamics, Structure, and Function of Biological Macromolecules

Dynamics, Structure, and Function of Biological Macromolecules

Author: Oleg Jardetzky

Publisher: IOS Press

Published: 2001

Total Pages: 212

ISBN-13: 9781586030322

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A collection of articles looking at modern structural biology, summarizing the applications of physical methods - such as x-ray diffraction, high resolution nuclear magnetic resonance and molecular dynamics - to the study of protein structure and dynamics. There is a review of contemporary thoughts within the field, looking at the mechanisms of alloateric transitions and allosteric control, the transmission of information within protein structures and the role of dynamics in determining the specificity of protein - ligand interactions. There is also a look at future innovations.


Computational Molecular Dynamics: Challenges, Methods, Ideas

Computational Molecular Dynamics: Challenges, Methods, Ideas

Author: Peter Deuflhard

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 500

ISBN-13: 3642583601

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On May 21-24, 1997 the Second International Symposium on Algorithms for Macromolecular Modelling was held at the Konrad Zuse Zentrum in Berlin. The event brought together computational scientists in fields like biochemistry, biophysics, physical chemistry, or statistical physics and numerical analysts as well as computer scientists working on the advancement of algorithms, for a total of over 120 participants from 19 countries. In the course of the symposium, the speakers agreed to produce a representative volume that combines survey articles and original papers (all refereed) to give an impression of the present state of the art of Molecular Dynamics. The 29 articles of the book reflect the main topics of the Berlin meeting which were i) Conformational Dynamics, ii) Thermodynamic Modelling, iii) Advanced Time-Stepping Algorithms, iv) Quantum-Classical Simulations and Fast Force Field and v) Fast Force Field Evaluation.


Chemical Reactivity Theory

Chemical Reactivity Theory

Author: Pratim Kumar Chattaraj

Publisher: CRC Press

Published: 2009-02-23

Total Pages: 612

ISBN-13: 1420065440

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In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe


Branching in Nature

Branching in Nature

Author: V. Fleury

Publisher: Springer Science & Business Media

Published: 2013-04-17

Total Pages: 487

ISBN-13: 3662061627

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Les Houches School, October 11-15, 1999


Optical Solitons: Theoretical Challenges and Industrial Perspectives

Optical Solitons: Theoretical Challenges and Industrial Perspectives

Author: Vladimir E. Zakharov

Publisher: Springer Science & Business Media

Published: 2013-04-17

Total Pages: 392

ISBN-13: 3662038072

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1 2 V. E. Zakharov and S. Wabnitz 1 L. D. Landau Institute for Theoretical Physics, 2 Kosygin Str. , 117334 Moscow, Russia 2 Laboratoire de Physique, University of Bourgogne, 9 avenue A. Savary, 21078 Dijon, France After about a quarter of a century since the first theoretical predictions of op tical solitons, the industrial application of the optical soliton concept is near to reality in the booming field of modern telecommunications, where the de mand for high-speed data transmission and routing is of ever-growing. This book contains a set of lectures that were presented at a Les Houches school on optical solitons in September 1998. The school was successful in gathering among the lecturers most of the well-recognized world leaders in the field of optical solitons. A variety of different aspects of research into optical solitons was exposed in the lectures, ranging from the mathematical fundations of integrability theory to the rapidly evolving technological advances of fiber soliton-based telecommu nication systems. The overall impression that the participants and the students received from the school is that this field of research is an excellent example of the rapid transfer that occurs nowadays from basic science to the technological implementations of the first principles. The subjects that were covered by the lectures can be broadly grouped into four main categories: optical soliton the ory, fiber soliton telecommunications, optical soliton generation methods, and all-optical information processing via spatial solitons.


Magnetism

Magnetism

Author: Joel S. Miller

Publisher: John Wiley & Sons

Published: 2001

Total Pages: 518

ISBN-13: 9783527304295

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Reflecting contemporary knowledge, this open series of volumes provides a much-needed comprehensive overview of this growing interdisciplinary field. Topical reviews written by foremost scientists explain the trends and latest advances in a clear and detailed way. By maintaining the balance between theory and experiment, the book provides a guide for both advanced students and specialists to this research area. It will help evaluate their own experimental observations and serve as a basis for the design.