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

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Lorenz T. Biegler
Springer Science & Business Media, Aug 7, 1997 - Business & Economics - 207 pages
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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.
 

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Contents

AN ALGORITHM FOR MOLECULAR STRUCTURE PREDICTION
1
POTENTIAL TRANSFORMATION METHOD FOR GLOBAL OPTIMIZATION
23
MULTISPACE SEARCH FOR PROTEIN FOLDING
47
MODELING THE STRUCTURE OF ICE AS A PROBLEM IN GLOBAL MINIMIZATION
69
NOVEL APPLICATIONS OF OPTIMIZATION TO MOLECULE DESIGN
73
ISSUES IN LARGESCALE GLOBAL MOLECULAR OPTIMIZATION
99
GLOBAL MINIMIZATION OF LENNARDJONES FUNCTIONS ON TRANSPUTER NETWORKS
123
VARIABLESCALE COARSEGRAINING IN MACROMOLECULAR GLOBAL OPTIMIZATION
135
GLOBAL OPTIMIZATION FOR MOLECULAR CLUSTERS USING A NEW SMOOTHING APPROACH
163
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Page 198 - Quantum Monte Carlo study of the thermodynamic properties of argon clusters: The homogeneous nucleation of argon in argon vapor and "magic number" distributions in argon vapor.

About the author (1997)

Lorenz T. Biegler is the Bayer Professor of Chemical Engineering at Carnegie Mellon University and a Fellow of the American Institute of Chemical Engineers. He has authored or coauthored over 200 journal articles and two books. His research interests lie in the field of computer-aided process engineering, including flowsheet optimization, optimization of systems of differential and algebraic equations, reactor network synthesis and algorithms for constrained, nonlinear process control.