Quantum Mechanical Simulation Methods for Studying Biological Systems

Quantum Mechanical Simulation Methods for Studying Biological Systems
Author: Dominique Bicout
Publisher: Springer Science & Business Media
Total Pages: 324
Release: 2013-03-09
Genre: Science
ISBN: 3662096382

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.

Multiscale Modeling and Simulation in Science

Multiscale Modeling and Simulation in Science
Author: Björn Engquist
Publisher: Springer Science & Business Media
Total Pages: 332
Release: 2009-02-11
Genre: Computers
ISBN: 3540888578

Most problems in science involve many scales in time and space. An example is turbulent ?ow where the important large scale quantities of lift and drag of a wing depend on the behavior of the small vortices in the boundarylayer. Another example is chemical reactions with concentrations of the species varying over seconds and hours while the time scale of the oscillations of the chemical bonds is of the order of femtoseconds. A third example from structural mechanics is the stress and strain in a solid beam which is well described by macroscopic equations but at the tip of a crack modeling details on a microscale are needed. A common dif?culty with the simulation of these problems and many others in physics, chemistry and biology is that an attempt to represent all scales will lead to an enormous computational problem with unacceptably long computation times and large memory requirements. On the other hand, if the discretization at a coarse level ignoresthe?nescale informationthenthesolutionwillnotbephysicallymeaningful. The in?uence of the ?ne scales must be incorporated into the model. This volume is the result of a Summer School on Multiscale Modeling and S- ulation in Science held at Boso ¤n, Lidingo ¤ outside Stockholm, Sweden, in June 2007. Sixty PhD students from applied mathematics, the sciences and engineering parti- pated in the summer school.

Computational Modeling of Biological Systems

Computational Modeling of Biological Systems
Author: Nikolay V Dokholyan
Publisher: Springer Science & Business Media
Total Pages: 360
Release: 2012-02-12
Genre: Science
ISBN: 1461421454

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
Total Pages: 212
Release: 2001
Genre: Biomolecules
ISBN: 9781586030322

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.

Chemical Reactivity Theory

Chemical Reactivity Theory
Author: Pratim Kumar Chattaraj
Publisher: CRC Press
Total Pages: 612
Release: 2009-02-23
Genre: Science
ISBN: 1420065440

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
Total Pages: 487
Release: 2013-04-17
Genre: Science
ISBN: 3662061627

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
Total Pages: 392
Release: 2013-04-17
Genre: Science
ISBN: 3662038072

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
Total Pages: 518
Release: 2001
Genre: Science
ISBN: 9783527304295

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.