Parallel Continuation-based Global Optimization for Molecular Conformation and Protein Folding PDF Download

Author: Thomas Frederick Coleman
Publisher:
ISBN:
Category : Conformational analysis
Languages : en
Pages : 30

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Author:
Publisher:
ISBN:
Category : Aeronautics
Languages : en
Pages : 652

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Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.

Author: Zhijun Wu
Publisher: World Scientific
ISBN: 9812705899
Category : Science
Languages : en
Pages : 243

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While the field of computational structural biology or structural bioinformatics is rapidly developing, there are few books with a relatively complete coverage of such diverse research subjects studied in the field as X-ray crystallography computing, NMR structure determination, potential energy minimization, dynamics simulation, and knowledge-based modeling. This book helps fill the gap by providing such a survey on all the related subjects. Comprising a collection of lecture notes for a computational structural biology course for the Program on Bioinformatics and Computational Biology at Iowa State University, the book is in essence a comprehensive summary of computational structural biology based on the author's own extensive research experience, and a review of the subject from the perspective of a computer scientist or applied mathematician. Readers will gain a deeper appreciation of the biological importance and mathematical novelty of the research in the field.

Author: Christodoulos A. Floudas
Publisher: Springer Science & Business Media
ISBN: 147573218X
Category : Computers
Languages : en
Pages : 341

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Optimization in Computational Chemistry and Molecular Biology: Local and Global Approaches covers recent developments in optimization techniques for addressing several computational chemistry and biology problems. A tantalizing problem that cuts across the fields of computational chemistry, biology, medicine, engineering and applied mathematics is how proteins fold. Global and local optimization provide a systematic framework of conformational searches for the prediction of three-dimensional protein structures that represent the global minimum free energy, as well as low-energy biomolecular conformations. Each contribution in the book is essentially expository in nature, but of scholarly treatment. The topics covered include advances in local and global optimization approaches for molecular dynamics and modeling, distance geometry, protein folding, molecular structure refinement, protein and drug design, and molecular and peptide docking. Audience: The book is addressed not only to researchers in mathematical programming, but to all scientists in various disciplines who use optimization methods in solving problems in computational chemistry and biology.

Author: Lorenz T. Biegler
Publisher: Springer Science & Business Media
ISBN: 1461206936
Category : Mathematics
Languages : en
Pages : 212

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With contributions by specialists in optimization and practitioners in the fields of aerospace engineering, chemical engineering, and fluid and solid mechanics, the major themes include an assessment of the state of the art in optimization algorithms as well as challenging applications in design and control, in the areas of process engineering and systems with partial differential equation models.

Author: János D. Pintér
Publisher: Springer Science & Business Media
ISBN: 0387309276
Category : Mathematics
Languages : en
Pages : 559

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Optimization models based on a nonlinear systems description often possess multiple local optima. The objective of Global Optimization (GO) is to find the best possible solution of multiextremal problems. This volume illustrates the applicability of GO modeling techniques and solution strategies to real-world problems. Coverage extends to a broad range of applications, from agroecosystem management to robot design. Proposed solutions encompass a range of practical and viable methods.

Author: Robert Schaefer
Publisher: Springer
ISBN: 354073192X
Category : Technology & Engineering
Languages : en
Pages : 227

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Genetic algorithms today constitute a family of e?ective global optimization methods used to solve di?cult real-life problems which arise in science and technology. Despite their computational complexity, they have the ability to explore huge data sets and allow us to study exceptionally problematic cases in which the objective functions are irregular and multimodal, and where information about the extrema location is unobtainable in other ways. Theybelongtotheclassofiterativestochasticoptimizationstrategiesthat, during each step, produce and evaluate the set of admissible points from the search domain, called the random sample or population. As opposed to the Monte Carlo strategies, in which the population is sampled according to the uniform probability distribution over the search domain, genetic algorithms modify the probability distribution at each step. Mechanisms which adopt sampling probability distribution are transposed from biology. They are based mainly on genetic code mutation and crossover, as well as on selection among living individuals. Such mechanisms have been testedbysolvingmultimodalproblemsinnature,whichiscon?rmedinpart- ular by the many species of animals and plants that are well ?tted to di?erent ecological niches. They direct the search process, making it more e?ective than a completely random one (search with a uniform sampling distribution). Moreover,well-tunedgenetic-basedoperationsdonotdecreasetheexploration ability of the whole admissible set, which is vital in the global optimization process. The features described above allow us to regard genetic algorithms as a new class of arti?cial intelligence methods which introduce heuristics, well tested in other ?elds, to the classical scheme of stochastic global search.

Author: Aiping Liao
Publisher:
ISBN:
Category : Mathematical optimization
Languages : en
Pages : 32

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Author: Simone Borra
Publisher: Springer Science & Business Media
ISBN: 3642594719
Category : Business & Economics
Languages : en
Pages : 384

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This volume contains a selection of papers presented at the biannual meeting of the Classification and Data Analysis Group of Societa Italiana di Statistica, which was held in Rome, July 5-6, 1999. From the originally submitted papers, a careful review process led to the selection of 45 papers presented in four parts as follows: CLASSIFICATION AND MULTIDIMENSIONAL SCALING Cluster analysis Discriminant analysis Proximity structures analysis and Multidimensional Scaling Genetic algorithms and neural networks MUL TIV ARIA TE DATA ANALYSIS Factorial methods Textual data analysis Regression Models for Data Analysis Nonparametric methods SPATIAL AND TIME SERIES DATA ANALYSIS Time series analysis Spatial data analysis CASE STUDIES INTERNATIONAL FEDERATION OF CLASSIFICATION SOCIETIES The International Federation of Classification Societies (IFCS) is an agency for the dissemination of technical and scientific information concerning classification and data analysis in the broad sense and in as wide a range of applications as possible; founded in 1985 in Cambridge (UK) from the following Scientific Societies and Groups: British Classification Society -BCS; Classification Society of North America - CSNA; Gesellschaft fUr Klassifikation - GfKI; Japanese Classification Society -JCS; Classification Group of Italian Statistical Society - CGSIS; Societe Francophone de Classification -SFC. Now the IFCS includes also the following Societies: Dutch-Belgian Classification Society - VOC; Polish Classification Society -SKAD; Associayao Portuguesa de Classificayao e Analise de Dados -CLAD; Korean Classification Society -KCS; Group-at-Large.

Author: James Michael Lebak
Publisher:
ISBN:
Category : Matrices
Languages : en
Pages : 62

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