Large-Scale Optimization with Applications

Part III: Molecular Structure and Optimization
1997
ISBN: 978-0-387-98288-5
Verlag: Springer

Buch, Englisch, Band 94, 207 Seiten, HC runder Rücken kaschiert, Format (B × H): 160 mm x 241 mm, Gewicht: 1100 g

Reihe: The IMA Volumes in Mathematics and its Applications

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.

Zielgruppe

Research

Autoren/Hrsg.

Biegler, Lorenz T.

Santosa, Fadil N.

Coleman, Thomas

Conn, Andrew R.

Fachgebiete

• Mathematik | Informatik Mathematik Mathematische Analysis Variationsrechnung
• Mathematik | Informatik Mathematik Numerik und Wissenschaftliches Rechnen Numerische Mathematik
• Mathematik | Informatik Mathematik Operations Research Spieltheorie
• Technische Wissenschaften Technik Allgemein Mathematik für Ingenieure
• Technische Wissenschaften Elektronik | Nachrichtentechnik Elektronik Überwachungstechnik
• Wirtschaftswissenschaften Volkswirtschaftslehre Volkswirtschaftslehre Allgemein Ökonometrie
• Wirtschaftswissenschaften Betriebswirtschaft Wirtschaftsmathematik und -statistik
• Mathematik | Informatik Mathematik Mathematische Analysis Moderne Anwendungen der Analysis
• Mathematik | Informatik Mathematik Numerik und Wissenschaftliches Rechnen Angewandte Mathematik, Mathematische Modelle

Inhaltsverzeichnis

CGU: An algorithm for molecular structure prediction.- Potential transformation method for global optimization.- Multispace search for protein folding.- Modeling the structure of ice as a problem in global minimization.- Novel Applications of Optimization to Molecule Design.- Issues in large-scale global molecular optimization.- Global minimization of Lennard-Jones functions on transputer networks.- Variable-scale coarse-graining in macromolecular global optimization.- Global optimization for molecular clusters using a new smoothing approach.