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Titlebook: Computational Molecular Dynamics: Challenges, Methods, Ideas; Proceeding of the 2n Peter Deuflhard,Jan Hermans,Robert D. Skeel Conference p

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书目名称Computational Molecular Dynamics: Challenges, Methods, Ideas
副标题Proceeding of the 2n
编辑Peter Deuflhard,Jan Hermans,Robert D. Skeel
视频videohttp://file.papertrans.cn/233/232847/232847.mp4
丛书名称Lecture Notes in Computational Science and Engineering
图书封面Titlebook: Computational Molecular Dynamics: Challenges, Methods, Ideas; Proceeding of the 2n Peter Deuflhard,Jan Hermans,Robert D. Skeel Conference p
描述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.
出版日期Conference proceedings 1999
关键词Approximation; Potential; Radiologieinformationssystem; algorithms; statistics
版次1
doihttps://doi.org/10.1007/978-3-642-58360-5
isbn_softcover978-3-540-63242-9
isbn_ebook978-3-642-58360-5Series ISSN 1439-7358 Series E-ISSN 2197-7100
issn_series 1439-7358
copyrightSpringer-Verlag Berlin Heidelberg 1999
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Fast Random Cactus Graph Generationroscopic processes. Unfortunately, such MD simulations require an enormous amount of computer time and, therefore, are limited to time scales of nanoseconds. We describe first a fast multiple time step structure adapted multipole method (FAMUSAMM) to speed up the evaluation of the computationally mo
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Panel Discussion 1: Questions and Answersr system is considered as an open system. The model describes the transitions between three main conformations of wet nucleic acid samples: A-, B- and unordered forms. The analysis of kinetic equations shows the non-trivial bifurcation behaviour of the system which leads to the multistability. This
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