DIMACS Working Group on New Algorithms for Inferring Molecular Structure from Distance Restraints

January 12 - 16, 2004
DIMACS Center, CoRE Building, Rutgers University

Michael W Trosset, College of William & Mary, trosset@MATH.WM.EDU
This working group is a subgroup of the DIMACS Working Group on Algorithms for Multidimensional Scaling I and II.
See URL: http://dimacs.rutgers.edu/SpecialYears/2001_Data/Algorithms/index.html and http://dimacs.rutgers.edu/Workshops/Scaling2/.

Presented under the auspices of the Special Focus on Data Analysis and Mining and the Special Focus on Computational Molecular Biology.

Theme and Goals: An important problem in structural molecular biology is the problem of determining 3-dimensional molecular structure using NMR spectroscopy. One critical step in inferring molecular structure from NMR data involves computing a 3-dimensional configuration of points that is consistent with a specified set of lower and upper bounds on the interpoint distances. This step can be formulated, in various ways, as a numerical optimization problem. This research week will allow several researchers who are currently developing new algorithms for such problems to interact and collaborate, ideally leading to several co-authored papers.

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Document last modified on November 11, 2003.