MMTSB Workshop on Protein Structure Prediction and Multi-Scale Modeling

Workshop Agenda

Lectures and hands on tutorials from MMTSB Tool Set Workshop held June 2-5, 2003 in Pittsburgh, PA at the Pittsburgh Supercomputing Center. The workshop was jointly sponsored by the MMTSB and PSC Biomedical Research Resources.

From this site you can download the lectures in pdf format (follow the links below) or explore tutorial examples of applications of the MMTSB Tool Set to problems of protein structure modeling, structure prediction and more general aspects of molecular simulation.

Monday June 2th

Construction of Initial Protein Model/ Computer Laboratory - Troy Wymore (PSC)

Hands-on Session

Tuesday June 3rd

Overview of MMTSB Research Resource - Charles Brooks (MMTSB/TSRI)

Molecular Force Fields, Molecular Modeling and Molecular Dynamics - Charles Brooks (MMTSB/TSRI)

Periodic Boundary Conditions, Non-bonded Interactions and Particle Mesh Ewald - Mike Crowley (MMTSB/TSRI)

Implicit Solvation and Free Energy Simulation Methods - Charles Brooks (MMTSB/TSRI)

Practical Issues in using the MMTSB Tool Set - Michael Feig (MMTSB/TSRI)

Hands-on Session

Wednesday, June 4th

Lattice-based protein models - Michael Feig (MMTSB/TSRI)

Ensemble Computing Overview - Charles Brooks (MMTSB/TSRI)

MMTSB Ensemble Computing Tools - Michael Feig (MMTSB/TSRI)

Enhanced Conformational Sampling with Replica Exchange - John Karanicolas (MMTSB/TSRI)

Hands-on Session

Thursday June 5th

Structure Prediction from  A to  Z - Michael Feig (MMTSB/TSRI)

Hands-on Session

Workshop Tutorials and Examples