Hi Everyone,
See the reminder below from Victor about tomorrow's Theochem lecture by
Prof. Michael Feig.
Cheers,
Jennifer
—
Dear Aspuru-Guzik Group,
Tomorrow, Wednesday Nov 30, Professor Michael Feig of Michigan State
University will be giving a Theochem seminar as part of his visit to
Harvard, BU, and MIT. The talk will be at MIT in 4-163 between 4:15 and
6:15.
Please see the title and talk abstract below.
Best regards,
Victor
*Insights into the Structure and Dynamics of Biomolecules in Cellular
Environments from Computer Simulations*
Biological macromolecules such as proteins and nucleic acids have become
well-understood at the single molecule level but it is much less clear how
the structure-dynamics-function paradigms established largely under dilute
and homogeneous conditions hold up under realistic biological conditions
where crowding, heterogeneity, and the presence of a diverse set of
metabolites are important factors. Using computational approaches, we are
exploring model systems of dense crowded systems ranging from simple
spherical crowder models to concentrated protein solutions and a
comprehensive model of a bacterial cytoplasm with all of the key components
present in full atomistic detail. Simulations of these systems show altered
dynamic properties, suggest the possibility of protein native state
destabilization due to protein-protein and protein-metabolite interactions,
altered solvent and metabolite behavior, and non-specific interactions
between functionally related enzymes as a result of crowding. Some of the
work described involves very large scale computer simulations that were
enabled by methodological advances that will also be briefly discussed.
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