The Role of Simulation in Understanding the Structure and Function of Biomolecules

The Role of Simulation in Understanding the Structure and Function of Biomolecules

Tuesday, October 26, 2004

The New York Academy of Sciences

Presented By

Presented by the New York Academy of Sciences


Organizers: Robert Germain, IBM; and Jeremy Paul, New York Academy of Sciences

Speakers: Robert Germain, IBM; Michael Klein, University of Pennsylvania; Benoit Roux, Weill-Cornell Medical School; Klaus Gawrisch, National Institutes of Health; and Richard Friesner, Columbia University

This program will address the following questions:

(1) How does one parameterize and characterize the models used for biomolecular simulation?

(2) How are biomolecular simulations being used to advance our understanding of biologically interesting systems, focusing on simulations of lipid bilayers (membranes) and the proteins that are associated with them?

(3) What is the interplay between experiment and simulation?

Presentations (9:00 AM–12:00 PM):

Supercomputing and Protein Structural Prediction

  • Robert Germain, IBM, "High Performance Computing for Large Scale Biomolecular Simulation."

    Computational Approaches
  • Michael Klein, Hepburn Professor of Physical Science, Center for Molecular Modeling, University of Pennsylvania, "Computer Simulation & the Challenge of Self-assembly: Understanding Nature's Designs for Membranes & Membrane-bound Species."
  • Benoit Roux, Professor, Department of Physiology and Biophysics, Weill-Cornell Medical School, "Theoretical and Computational Models of Ion Channels."

    Experimental Approaches
  • Klaus Gawrisch, Chief, Senior Investigator, Laboratory of Membrane Biochemistry, National Institute on Alcohol Abuse and Alcoholism, National Institutes of Health, “G-Protein Coupled Membrane Receptors in Action.”

    Drug Discovery Applications
  • Richard Friesner, Professor, Chemistry Department, and Director of the Columbia Center for Biomolecular Simulation, Columbia University, “Computational Methods for Modeling Protein-Ligand Complexes.”

    Support for this meeting is provided by a generous grant from IBM Life Sciences.