This IMA Volume in Mathematics and its Applications MATHEMATICAL APPROACHES TO BIOMOLECULAR STRUCTURE AND DYNAMICS is one of the two volumes based on the proceedings of the 1994 IMA Sum mer Program on "Molecular Biology" and comprises Weeks 3 and 4 of the four-week program. Weeks 1 and 2 appeared as Volume 81: Genetic Mapping and DNA Sequencing. We thank Jill P. Mesirov, Klaus Schulten, and De Witt Sumners for organizing Weeks 3 and 4 of the workshop and for editing the proceedings. We also take this opportunity to thank the National Institutes of Health (NIH) (National Center for Human Genome Research), the National Science Foundation (NSF) (Biological Instrumen tation and Resources), and the Department of Energy (DOE), whose fi nancial support made the summer program possible. A vner Friedman Robert Gulliver v PREFACE The revolutionary progress in molecular biology within the last 30 years opens the way to full understanding of the molecular structures and mech anisms of living organisms. Interdisciplinary research in mathematics and molecular biology is driven by ever growing experimental, theoretical and computational power. The mathematical sciences accompany and support much of the progress achieved by experiment and computation as well as provide insight into geometric and topological properties of biomolecular structure and processes. This volume consists of a representative sample of the papers presented during the last two weeks of the month-long Institute for Mathematics and Its Applications Summer 1994 Program in Molecular Biology.

Mathematical Approaches to Molecular Structural Biology offers a comprehensive overview of the mathematical foundations behind the study of biomolecular structure. Initial chapters provide an introduction to the mathematics associated with the study of molecular structure, such as vector spaces and matrices, linear systems, matrix decomposition, vector calculus, probability and statistics. The book then moves on to more advanced areas of molecular structural biology based on the mathematical concepts discussed in earlier chapters. Here, key methods such as X-ray crystallography and cryo-electron microscopy are explored, in addition to biomolecular structure dynamics within the context of mathematics and physics. This book equips readers with an understanding of the fundamental principles behind structural biology, providing researchers with a strong groundwork for further investigation in both this and related fields. Includes a detailed introduction to key mathematical principles and their application to molecular structural biology Explores the mathematical underpinnings behind advanced techniques such as X-ray crystallography and Cryo-electron microscopy Features step-by-step protocols that illustrate mathematical and statistical principles for studying molecular structure and dynamics Provides a basis for further investigation into the field of computational molecular biology Includes figures and graphs throughout to visually demonstrate the concepts discussed

Biomolecular Structure and Dynamics describes recent fundamental advances in the experimental and theoretical study of molecular dynamics and stochastic dynamic simulations, X-ray crystallography and NMR of biomolecules, the structure of proteins and its prediction, time resolved Fourier transform IR spectroscopy of biomolecules, the computation of free energy, applications of vibrational CD of nucleic acids, and solid state NMR. Further presentations include recent advances in UV resonance Raman spectroscopy of biomolecules, semiempirical MO methods, empirical force fields, quantitative studies of the structure of proteins in water by Fourier transform IR, and density functional theory. Metal-ligand interactions, DFT treatment of organometallic and biological systems, and simulation vs. X-ray and far IR experiments are also discussed in some detail. The book provides a broad perspective of the current theoretical aspects and recent experimental findings in the field of biomolecular dynamics, revealing future research trends, especially in areas where theoreticians and experimentalists could fruitfully collaborate.

Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

This IMA Volume in Mathematics and its Applications MATHEMATICAL APPROACHES FOR EMERGING AND REEMERGING INFECTIOUS DISEASES: MODELS, AND THEORY METHODS is based on the proceedings of a successful one week workshop. The pro ceedings of the two-day tutorial which preceded the workshop "Introduction to Epidemiology and Immunology" appears as IMA Volume 125: Math ematical Approaches for Emerging and Reemerging Infectious Diseases: An Introduction. The tutorial and the workshop are integral parts of the September 1998 to June 1999 IMA program on "MATHEMATICS IN BI OLOGY. " I would like to thank Carlos Castillo-Chavez (Director of the Math ematical and Theoretical Biology Institute and a member of the Depart ments of Biometrics, Statistics and Theoretical and Applied Mechanics, Cornell University), Sally M. Blower (Biomathematics, UCLA School of Medicine), Pauline van den Driessche (Mathematics and Statistics, Uni versity of Victoria), and Denise Kirschner (Microbiology and Immunology, University of Michigan Medical School) for their superb roles as organizers of the meetings and editors of the proceedings. Carlos Castillo-Chavez, es pecially, made a major contribution by spearheading the editing process. I am also grateful to Kenneth L. Cooke (Mathematics, Pomona College), for being one of the workshop organizers and to Abdul-Aziz Yakubu (Mathe matics, Howard University) for serving as co-editor of the proceedings. I thank Simon A. Levin (Ecology and Evolutionary Biology, Princeton Uni versity) for providing an introduction.

The 9th volume in Avner Friedmans collection of Mathematics in Industrial problems. Fostering interaction between industry and mathematics at the "grass roots" level, the problems presented here arise from models developed by industrial scientists engaged in R&D of new or improved products. Topics explored in this volume include diffusion in porous media and in rubber/glass transition, coating flows, solvation of molecules, semiconductor processing, optoelectronics, photographic images, density-functional theory, sphere packing, performance evaluation, causal networks, electrical well logging, general positioning system, sensor management, pursuit-evasion algorithms, and nonlinear viscoelasticity. Open problems and references are incorporated throughout and the final chapter contains some solutions to problems raised in earlier volumes.

One of the main ways by which we can understand complex processes is to create computerised numerical simulation models of them. Modern simulation tools are not used only by experts, however, and reliability has therefore become an important issue, meaning that it is not sufficient for a simulation package merely to print out some numbers, claiming them to be the desired results. An estimate of the associated error is also needed. The errors may derive from many sources: errors in the model, errors in discretization, rounding errors, etc. Unfortunately, this situation does not obtain for current packages and there is a great deal of room for improvement. Only if the error can be estimated is it possible to do something to reduce it. The contributions in this book cover many aspects of the subject, the main topics being error estimates and error control in numerical linear algebra algorithms (closely related to the concept of condition numbers), interval arithmetic and adaptivity for continuous models.