Hi Group,
Jeremy Smith is giving a Theochem talk this wednesday at 4pm at MIT. Then
he'll be visiting Harvard on thursday. If you want to go over to lunch with
him, please let me know ASAP so I can sign you up! The title and abstract
of his talk are below.
best,
Adrian
Concepts of Protein Dynamics in Drug Design
*Abstract*
The design of drugs using protein structures is undergoing a renaissance.
Now, internal motions of proteins have begun to be incorporated into
structure-based drug development. We examine the variety of motions in
proteins, demonstrate entropy-driven vibrational softening on the binding
of a cancer drug to its target and show that inter-domain motion can be
described by the principle of De Gennes Narrowing. Curiously, over the
typical biological lifespan of a protein internal motions remain out of
equilibrium, obeying a self-similar (fractal) time dependence over thirteen
decades in time. Metastability analysis can be used to produce a
thermodynamically rigorous representation of the conformational transitions
involved. Finally, we show how the incorporation of protein dynamics into
virtual high-throughput screening has permitted the successful generation
of lead compounds to combat hypophosphatemia, antibiotic resistance and
thrombosis.
--
Adrian Jinich
Aspuru-Guzik Lab
Harvard University
12 Oxford Street
Cambridge, MA 02138
ajinich(a)fas.harvard.edu
http://aspuru.chem.harvard.edu/adrian-jinich/