This book contains refereed papers presented at a remarkable interdisciplinary scientific meeting attended by a mix of leading biochemists and computer scientists held at DIMACS in March 1995. It describes the development of a variety of new methods which are being developed for attacking the important problem of molecular structure. This book focuses on global optimization algorithms and heuristics for molecular conformation and protein folding problems. It presents the most efficient recent algorithms. It covers a spectrum of algorithmic issues and applications.

Table of Contents:
Global minimization on rugged energy landscapes by P. Amara, J. Ma, and J. E. Straub Energy directed conformational search of protein loops and segments by R. E. Bruccoleri Global optimization methods for protein folding problems by R. H. Byrd, E. Eskow, A. van der Hoek, R. B. Schnabel, C.-S. Shao, and Z. Zou Tracking metastable states to free-energy global minima by B. W. Church, M. Oresic, and D. Shalloway A multispace search algorithm for molecular energy minimization by J. Gu and B. Du A minimal principle in the phase problem of X-ray crystallography by H. A. Hauptman Knowledge based structure prediction of the light-harvesting complex II of Rhodospirillum molishianum by X. Hu, D. Xu, K. Hamer, K. Schulten, J. Koepke, and H. Michel Some approaches to the multiple-minima problem in protein folding by J. Kostrowicki and H. A. Scheraga A deterministic global optimization approach for the protein folding problem by P. Androulakis and C. A. Floudas $\varepsilon$-optimal solutions to distance geometry problems via global continuation by J. J. More and Z. Wu The design of chromophore containing biomolecules by R. Pachter, Z. Wang, J. A. Lupo, S. B. Fairchild, and B. Sennett Molecular structure determination by convex global underestimation of local energy minima by A. T. Phillips, J. B. Rosen, and V. H. Walke Thermodynamics and kinetics of protein folding by A. Sali, E. Shakhnovich, and M. Karplus Beyond optimization: Simulating the dynamics of supercoiled DNA by a macroscopic model by G. Ramachandran and T. Schlick A hierarchical approach to the prediction of the quaternary structure of GCN4 and its mutants by M. Vieth, A. Kolinski, C. L. Brooks III, and J. Skolnick Rapid evaluation of potential energy functions in molecular and protein conformations by G. L. Xue, A. J. Zall, and P. M. Pardalos Simulated annealing calculations for optimization of nanoclusters: The roles of quenching, nucleation, and isomerization in cluster morphology by M. M. Zacharias and D. G. Vlachos.