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Mike Gilson
Research Interests
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Computer-aided drug design (CADD)
Physical chemistry of molecular recognition
Model systems to drive improvement of CADD methods
Chemical informatics and medicinal chemistry databases
How molecular motors work
Computer modeling in support of chemical and drug design
• Polymer delivery systems
• Catalysts
• Small molecule drugs
Core Expertise
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Physical chemistry, esp. statistical thermodynamics
Medicine
Atomistic molecular simulations
Chemical databases
Host-guest systems
Structure-based protein-ligand modeling
Proposed Collaborations with SSPPS Faculty
With Dio Siegel
Design of modular host-guest systems with substitution sites that
allow attachment of a variety of chemical groups, as a basis for
testing and improving methods of simulating binding.
With Dio Siegel and Pieter Dorrestein
Random synthesis to create new compounds and synthetic
pathways, using mass spec as a key analytic readout
Other PIs
Computational input to structure-based drug- and ligand-design
projects
Scientific discussions and entirely new directions!