Computational Molecular Dynamics Challenges Methods Ideas
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Computational Molecular Dynamics: Challenges, Methods, Ideas
Author: Peter Deuflhard
language: en
Publisher: Springer Science & Business Media
Release Date: 2012-12-06
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.
Computational Methods for Macromolecules: Challenges and Applications
Author: Tamar Schlick
language: en
Publisher: Springer Science & Business Media
Release Date: 2012-12-06
This special volume collects invited articles by participants of the Third International Workshop on Methods for Macromolecular Modeling, Courant Institute of Mathematical Sciences, Oct. 12-14, 2000. Leading developers of methods for biomolecular simulations review advances in Monte Carlo and molecular dynamics methods, free energy computational methods, fast electrostatics (particle-mesh Ewald and fast multipole methods), mathematics, and molecular neurobiology, nucleic acid simulations, enzyme reactions, and other essential applications in biomolecular simulations. A Perspectives article by the editors assesses the directions and impact of macromolecular modeling research, including genomics and proteomics. These reviews and original papers by applied mathematicians, theoretical chemists, biomedical researchers, and physicists are of interest to interdisciplinary research students, developers and users of biomolecular methods in academia and industry.
Challenges in Scientific Computing - CISC 2002
Author: Eberhard Baensch
language: en
Publisher: Springer Science & Business Media
Release Date: 2012-12-06
The conference Challenges In Scientific Computing (CISC 2002) took place from October, 2 to 5, 2002. The hosting institution was the Weierstrass Insti tute for Applied Analysis and Stochastics (WIAS) in Berlin, Germany. The main purpose of this meeting was to draw together researchers working in the fields of numerical analysis and scientific computing with a common interest in the numerical treatment and the computational solution of systems of nonlinear partial differential equations arising from applications of physical and engineering problems. The main focus of the conference was on the problem class of non linear transport/diffusion/reaction systems, chief amongst these being: the Navier-Stokes equations, semiconductor-device equations and porous media flow problems. The emphasis was on unsolved problems, challenging open questions from applications and assessing the various numerical methods used to handle them, rather than concentrate on accurate results from "solved" problems. Thanks to the participants it was an interesting meeting. The presentations stimulated exchanging ideas and lively discussions. This proceedings comprises 13 papers form the conference, ranging from numerical methods for flow problems, multigrid methods, semiconductor and microwave simulation, solution methods, finite element analysis to software aspects. This interesting conference would not have been possible without the help of the staff of the WIAS. I thank all participants, and all our supporters, especially those not onstage, for making the conference a success.