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

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

Organizers:
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.

Workshop Program:

This is a preliminary program subject to change. 
Monday, January 12, 2004

 8:00 -  9:00  Breakfast at DIMACS
                
 9:00 -  9:00  Introduction
               Michael Trosset, College of William and Mary

10:20 - 10:40  Break

10:40 - 12:00  Presentation/Discussion
               structure: a biochemist's perspective
               Ludwig Krippahl, Universidade Nova de Lisboa

12:00 -  2:00  Lunch 

 2:00 -  3:20  Presentation/Discussion
               evaluation of NMR experimental constraints
               Hunter Moseley, Rutgers University
               
 3:20 -  3:40  Break

 3:40 -  5:00  Presentation/Discussion

Tuesday, January 13, 2004

 8:00 -  9:00  Breakfast at DIMACS

 9:00 - 10:20  Presentation/Discussion
               geometry of the cone of distance matrices
               Pablo Tarazaga, Texas A&M University at Corpus Christi
               
10:20 - 10:40  Break

10:40 - 12:00  Presentation/Discussion
               a distance-parametrized formulation
               Michael W. Trosset, College of William & Mary

12:00 -  2:00  Lunch 

 2:00 -  3:20  Presentation/Discussion
               numerical algorithms for the distance-parametrized 
               formulation
               R. Michael Lewis, College of William & Mary

 3:20 -  3:40  Break

 3:40 -  5:00  Presentation/Discussion

Wednesday, January 14, 2004

 8:00 -  9:00  Breakfast at DIMACS

 9:00 - 10:20  Presentation/Discussion
               processing binary distance constraints
               Ludwig Krippahl, Universidade Nova de Lisboa

10:20 - 10:40  Break

10:40 - 12:00  Presentation/Discussion
             
12:00 -  2:00  Lunch 

 2:00 -  3:20  Presentation/Discussion
               propagating rigid group and torsion angle
               constraints
               Ludwig Krippahl, Universidade Nova de Lisboa

 3:20 -  3:40  Break

 3:40 -  5:00  Presentation/Discussion

Thursday, January 15, 2004

 8:00 -  9:00  Breakfast at DIMACS

 9:00 - 10:20  Presentation/Discussion
               multidimensional scaling with interval data
               Suzanne Winsberg, IRCAM

10:20 - 10:40  Break

10:40 - 12:00  Presentation/Discussion

12:00 -  2:00  Lunch 

 2:00 -  3:20  Presentation/Discussion
               a formulation that involves Cartesian coordinates
               and managing explicit nonlinear constraints on the
               interatomic distances
               Anthony J. Kearsley, NIST

 3:20 -  3:40  Break

 3:40 -  5:00  Presentation/Discussion

Friday, January 16, 2004

 8:00 -  9:00  Breakfast at DIMACS
                
 9:00 - 10:20  Presentation/Discussion

10:20 - 10:40  Break

10:40 - 12:00  Presentation/Discussion

12:00 -  2:00  Lunch 

 2:00 -  3:20  Presentation/Discussion

 3:20 -  3:40  Break

 3:40 -  5:00  Presentation/Discussion
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Document last modified on January 9, 2004.