Large-Scale Optimization with Applications: Part III: Molecular Structure and Optimization

✍ Scribed by K. A. Dill, A. T. Phillips, J. B. Rosen (auth.), Lorenz T. Biegler, Andrew R. Conn, Thomas F. Coleman, Fadil N. Santosa (eds.)

Publisher: Springer-Verlag New York
Year: 1997
Tongue: English
Leaves: 211
Series: The IMA Volumes in Mathematics and its Applications 94
Edition: 1
Category: Library

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✦ Synopsis

Many important molecular conformation problems, such as protein folding, are expressed as global minimization problems. It is the fact that local minimization is insufficient, that markedly differentiates this volume from the previous two. Unfortunately, global minimization problems that result from models of molecular conformation are usually intractable. For example, simple 1-dimensional versions of distance conformation problems are NP-hard. Nevertheless, there has been significant recent progress in the design of promising heuristic strategies (often involving the use of high- performance parallel computers) for computing approximate global minimizers. The purpose of the sessions represented in this volume was to discuss the new algorithmic advances for global minimization in the context of protein folding and related molecular minimization problems. Emphasis was on practical shortcomings of current approaches, outstanding problems and questions, and the use of high-performance parallel computers.

✦ Table of Contents

Front Matter....Pages i-xvi
CGU: An Algorithm for Molecular Structure Prediction....Pages 1-21
Potential Transformation Method for Global Optimization....Pages 23-45
Multispace Search For Protein Folding....Pages 47-67
Modeling The Structure of Ice as a Problem in Global Minimization....Pages 69-71
Novel Applications of Optimization to Molecule Design....Pages 73-97
Issues in Large-Scale Global Molecular Optimization....Pages 99-121
Global Minimization of Lennard-Jones Functions on Transputer Networks....Pages 123-133
Variable-Scale Coarse-Graining in Macromolecular Global Optimization....Pages 135-161
Global Optimization for Molecular Clusters Using a New Smoothing Approach....Pages 163-199
Back Matter....Pages 201-207

✦ Subjects

Calculus of Variations and Optimal Control; Optimization; Systems Theory, Control; Numerical Analysis; Operation Research/Decision Theory

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