The Computer Center would like to offer introductory short courses to the facility, hardware, and software it maintains. If interested, please fill in a registration form so we can schedule these courses based on popular demand and availability of instructors.
If interested in having a customized workshop designed for your research problem, or in participating in one of the general workshops, please contact the , in the School of Chemical Sciences.
MSI/ACCELRYS Workshops: September 24-25 2003
Life Science modeling: High-Throughput Ligand Docking in Proteins, September 24, 2003. Using some of the new modules we recentely purchased for the Cerius2 package, users will learn about performing massively high-throughput docking of databases of ligand in proteins, through active-site finding, flexible ligand docking and consensus scoring.
Material Science modeling: Surface, Crystal, Polymer Modeling. Calculation of diffraction spectra and crystal refinement. September 24, 2003 Classical and ab-initio methods for surface, crystal and polymer modeling will be demonstrated and discussed.SYBYL Workshops: August 18-22 2003
As part of the re-organization of the Scientific Software Program (see here for details of the Program), Tripos and CANS will organize a workshop on SYBYL, one of our new platforms
for Life Science Modeling.
The workshop will be five days long, and will take place in the VizLab, 150 Noyes lab. The first two days will mainly be for new users, and will show how to use
SYBYL for general small molecule and protein modeling.
The last three days of the workshop will focuss on specialized approaches: ligand-based and structure-based design, virtual screening.
Attendance for days 3,4 and 5 is reserved for those who have attended the first two days, or who are already confortable with SYBYL.
Day 1, August 18, 2003 Introduction to Ligand-Based Design (novice users) Graphical manipulation of molecules, use of molecular spreadsheets, build molecules and save in databases, minimize energy of molecules, superimpose molecules, conformational analysis via systematic searching
Day 2, August 19, 2003 Protein Modeling Techniques (novice users) Visualization of proteins, minimization of proteins, molecular dynamics,protein solvation, modification of proteins (protein mutations) and local minimization
Day 3, August 20, 2003 Structure-Based Design (experienced users) Preparation of complex (receptor with ligand), binding site determination (receptor without ligand), dock ligands, lead optimization
Day 4, August 21, 2003 Virtual Screening (experienced users) Combinatorial library creation (substituted core-based and reaction-based), dock libraries, rank compounds, R-group analysis
Day 5, August 22, 2003 3D Ligand-Based Modeling (experienced users) Pharmacophore model development (manual and automated), creation of CoMFA models, prediction of activity with CoMFA models
Docking Studies in MOE