[Aspuru-Guzik Group List] Theochem: Michael Feig visit reminder

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.