One of the most significant and challenging problems in molecular biophysics and biochemistry is that of computing the native 3-dimensional conformation (folded state) of a globular protein given its amino acid sequence, possibly in the presence of additional agents (e.g., drugs). The solution will probably require the use of experimental or knowledge-based methods to provide initial guesses for subsequent numerical refinement. The numerical methods require: (a) determination of suitable energy functions that can reliably model protein behaviour and (b) optimization methods that can find global minima of energy functions given the many degrees of freedom available to protein structures. At present significant progress in identifying appropriate energy functions has been made; the primary impediment is the lack of adequate global minimization methods for these large-dimensionality problems. This workshop will focus on this and related problems through an interdisciplinary effort that is represented from computational groups in global optimization, computer science and biochemistry.
The workshop will feature a keynote address by distinguished speaker, Dr. H.A. Hauptman, 1985 Nobel Prize Laureate in Chemistry.
Additional information on travel and local accommodations will be provided at a later date. More information on the workshop can be obtained from the organizers: or from Pat Toci (firstname.lastname@example.org) at DIMACS.
The workshop is sponsored by DIMACS with funds from National Science Foundation and The New Jersey Commission on Science and Technology.