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Global continuation for distance geometry problems

Description: Distance geometry problems arise in the interpretation of NMR data and in the determination of protein structure. The authors formulate the distance geometry problem as a global minimization problem with special structure, and show the global smoothing techniques and a continuation approach for global optimization can be used to determine solutions of distance geometry problems with a nearly 100% probability of success.
Date: March 1, 1995
Creator: More, J. J. & Wu, Zhijun
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

Global smoothing and continuation for large-scale molecular optimization

Description: We discuss the formulation of optimization problems that arise in the study of distance geometry, ionic systems, and molecular clusters. We show that continuation techniques based on global smoothing are applicable to these molecular optimization problems, and we outline the issues that must be resolved in the solution of large-scale molecular optimization problems.
Date: October 1995
Creator: More, J. J. & Wu, Zhijun
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
open access

Smoothing of mixed complementarity problems

Description: The authors introduce a smoothing approach to the mixed complementarity problem, and study the limiting behavior of a path defined by approximate minimizers of a nonlinear least squares problem. The main result guarantees that, under a mild regularity condition, limit points of the iterates are solutions to the mixed complementarity problem. The analysis is applicable to a wide variety of algorithms suitable for large-scale mixed complementarity problems.
Date: September 1, 1995
Creator: Gabriel, S. A. & More, J. J.
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
open access

Smoothing techniques for macromolecular global optimization

Description: We study global optimization problems that arise in macromolecular modeling, and the solution of these problems via continuation and smoothing. Our results unify and extend the theory associated with the use of the Gaussian transform for smoothing. We show that the, Gaussian transform can be viewed as a special case of a generalized transform and that these generalized transforms share many of the properties of the Gaussian transform. We also show that the smoothing behavior of the generalized … more
Date: September 1, 1995
Creator: More, J. J. & Wu, Zhijun
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
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