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Structure-based Drug Design and Biologics/Protein Modeling Workshop October 30, 2013, Hopper Auditorium, 800 West Campus Drive The Yale Center for Molecular Discovery is hosting two hands-on workshops in protein modeling and ligand design on October 30 in the Hopper Auditorium on Yale West Campus. These two workshops will be free to attendees, but since seats are limited pre-registration is required. Students and faculty may register for either workshop and will need to bring their own laptops. This workshop is being presented by Chemical Computing Group using the MOE suite of tools. Agenda: 8:30-9:00 9:00-9:30 Morning Coffee A Short Presentation on MOE in Academia 9:30-12:00 Biologics Modeling and Protein Engineering Antibody modeling / Virtual residue scanning / Building fusion proteins / Loop grafting and conformational searching 12:00-1:00 Lunch break 1:00-5:00 Structure-Based Drug Design and Ligand Modification Active site visualization/ Comparing multiple complexes / Ligand optimization in the pocket To register: http://www.chemcomp.com/Workshops-2013.htm?register=CONNECTICUT1030 For info about MOE: http://www.chemcomp.com/MOE-Molecular_Operating_Environment.htm MAP & DIRECTIONS: http://westcampus.yale.edu/visit Course descriptions: Biologics Modeling and Protein Engineering The course covers protein and biologics applications in MOE, including antibody modeling, creation of fusion proteins and protein engineering. Methods for loop grafting in MOE and subsequent conformational analysis with Low-Mode MD will be demonstrated. The protein engineering tools in MOE will be used for homology modeling and affinity maturation of an antibody-antigen complex. Structure-based Drug Design and Ligand Modification This course covers the use of MOE applications for interactive structure-based design. Examples include active site visualization, protein-ligand contact analysis and 2D interaction diagrams. Molecular surfaces and properties to help guide the ligand optimization process will also be demonstrated, along with methods to align and compare protein-ligand complexes. Building and optimizing a ligand in a pocket is also covered. Email Petrina at [email protected] for more information. *Morning coffee, and lunch are complimentary.
