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Molecular Dynamics Simulation
Printed Edition of the Special Issue Published in Entropy
Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 1
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.
An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation
The aim of this book volume is to explain the importance of Markov state models to molecular simulation, how they work, and how they can be applied to a range of problems. The Markov state model (MSM) approach aims to address two key challenges of molecular simulation: 1) How to reach long timescales using short simulations of detailed molecular models. 2) How to systematically gain insight from the resulting sea of data. MSMs do this by providing a compact representation of the vast conformational space available to biomolecules by decomposing it into states sets of rapidly interconverting conformations and the rates of transitioning between states. This kinetic definition allows one to eas...
De-duplication in KOBV
Abstract: "In KOBV we offer the user an efficient tool for searching regional and worldwide accessible library catalogues (KOBV search engine). Search is performed by a distributed Z39.50 retrieval and an index based quicksearch. Due to the number of catalogues, result sets may contain a significant amount of duplicate records. Therefore we integrate a de-duplication procedure into KOBV search engine. It is part of the distributed search and the KOBV quicksearch as well. Main goals are the presentation of uniform retrieval results, the preservation of retrieval quality and cutting off redundant information. At least we keep an eye on efficiency. De-duplication is fully parametrizable, so that settings can be changed easily on line."
Advances in Dynamics, Optimization and Computation
This book presents a collection of papers on recent advances in problems concerning dynamics, optimal control and optimization. In many chapters, computational techniques play a central role. Set-oriented techniques feature prominently throughout the book, yielding state-of-the-art algorithms for computing general invariant sets, constructing globally optimal controllers and solving multi-objective optimization problems.
Applied Mathematics Entering the 21st Century
Included in this volume are the Invited Talks given at the 5th International Congress of Industrial and Applied Mathematics. The authors of these papers are all acknowledged masters of their fields, having been chosen through a rigorous selection process by a distinguished International Program Committee. This volume presents an overview of contemporary applications of mathematics, with the coverage ranging from the rhythms of the nervous system, to optimal transportation, elasto-plasticity, computational drug design, hydrodynamic and meteorological modeling, and valuation in financial markets. Many papers are direct products of the computer revolution: grid generation, multi-scale modeling, high-dimensional numerical integration, nonlinear optimization, accurate floating-point computations and advanced iterative methods. Other papers demonstrate the close dependence on developments in mathematics itself, and the increasing importance of statistics. Additional topics relate to the study of properties of fluids and fluid-flows, or add to our understanding of Partial Differential Equations.
Mathematical Reviews
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Molecular Dynamics On Parallel Computers
Molecular dynamics is a well-established technique for simulating complex many-particle systems in many areas of physics, chemistry, and astrophysics. The huge computational requirements for simulations of large systems, especially with long-range forces, demand the use of massively parallel computers. Designing efficient algorithms for these problems is a highly non-trivial task.This book contains the invited talks and abstracts presented at a conference by more than 100 researchers from various fields: computer science, solid state physics, high energy physics, polymers, biochemistry, granular materials and astrophysics. Most of the contributions have been written by users of massively parallel computers and deal with practical issues, but there are also contributions tackling more fundamental algorithmic problems.
Computational Life Sciences II
This book constitutes the refereed proceedings of the Second International Symposium on Computational Life Sciences, CompLife 2006. The 25 revised full papers presented were carefully reviewed and selected from 56 initial submissions. The papers are organized in topical sections on genomics, data mining, molecular simulation, molecular informatics, systems biology, biological networks/metabolism, and computational neuroscience.
