Molecular Structure: Dynamics, Geometry and
Topology

Worshop Schedule

January 20-23, 1997

All Talks are held in Vincent Hall Room 570, unless otherwise noted. To view abstracts, click on the talk's title.

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            	    Schedule for Monday, January 20
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      1/20/97 is Martin Luther King Day, and a University of Minnesota holiday.
      IMA offices may be closed, although staff will be on hand for the workshop.



8:45 am         Registration and Coffee
      IMA Lounge, Vincent Hall 502

9:15 am         Welcome and Orientation
      A. Friedman, R. Gulliver, R. Scott

9:30 am         Tamar Schlick           Courant Institute
      Molecular Dynamics: An Overview and Recent Work

10:30 am        Coffee Break
      IMA Lounge, Vincent Hall 502

11:00 am        L. Ridgway Scott        University of Houston
      High-Performance Computation in Biomolecular Modeling

2:00 pm         Jan Hermans             University of North Carolina
      Simulations of protein dynamics: Investigations of conformation, 
      change and interactions with small molecules

4:00 pm         IMA Tea (and more!)
      Vincent Hall 502 (The IMA Lounge)
      
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                       Schedule for Tuesday, January 21
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9:00 am         Registration and Coffee
      IMA Lounge, Vincent Hall 502
      
9:30 am         Robert D. Skeel         University of Illinois
      Difficulties with Multiple Time Stepping and the 
      Fast Multipole Algorithm in Molecular Dynamics

10:30 am        Coffee Break
      IMA Lounge, Vincent Hall 502

11:00 am        Ben Leimkuhler          University of Kansas
      New Geometric Integrators for Molecular Simulation

2:00 pm         Steve Plimpton          Sandia National Labs
      To be announced

3:00 pm         Coffee Break
      IMA Lounge, Vincent Hall 502

3:30 pm         Panos M. Pardalos       University of Florida
      Approximate Algorithms for the Distance Geometry Problem

        
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                      Schedule for Wednesday, January 22
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9:00 am         Registration and Coffee
      IMA Lounge, Vincent Hall 502

9:30 am         Jorge J. Moré         Argonne National Laboratory
      Distance Geometry Problems: Global Solutions

10:30 am        Coffee Break
      IMA Lounge, Vincent Hall 502

11:00 am        Zhijun Wu               Argonne National Laboratory
      Geometrical Structures of Large, Confined Ionic Systems

2:00 pm         Richard A. Friesner     Columbia University
      A Computational Approach to the Determination of Protein 
      Tertiary Structure Assuming Knowledge of Secondary Structure

6:00 pm         Workshop Dinner         Radisson Hotel
           Alumni Room, second floor
           
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            	     Schedule for Thursday, January 23
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9:00 am         Registration and Coffee
      IMA Lounge, Vincent Hall 502

9:30 am         Mal Kalos               Cornell University
      Fermion Monte Carlo for Harmonic Oscillators

10:30 am        Coffee Break
      IMA Lounge, Vincent Hall 502

11:00 am        De Witt Sumners         Florida State University
      Topological approaches to molecular structure

2:00 pm         Robert Manning          University of Maryland
      Continuum Mechanics Computations of DNA Cyclization

3:00 pm         Coffee Break
      IMA Lounge, Vincent Hall 502

3:30 pm         Craig J. Benham         Mount Sinai School of Medicine
      Sites of Superhelical DNA Duplex  
      Destabilization Occur at Specific Regulatory Regions



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1996-1997 Mathematics in High Performance Computing