hi Group,
Next week's TheoChem speaker is none other than Prof. Jeremy Smith, from
Oak Ridge Natl. Lab.
His title talk and abstract are below.
If you are interested in a 1 on 1 meeting with him, shoot me an email ASAP
please.
all the 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/