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NSCI Seminar: Molecular Modeling at the Mesoscale

Advances in structural, chemical, and biophysical data acquisition (e.g., protein structures via X-ray crystallography and near atomic cryo-EM, isothermal calorimetry, etc.), coupled with the continued exponential growth in computing power and advances in the underlying algorithms now make the application of computational methods to challenges in biological discovery increasingly possible and, though many challenges remain, increasingly successful. I will discuss how we are developing new capabilities for multiscale dynamic simulations that cross spatial scales from the molecular (angstrom) to cellular ultrastructure (micron), and temporal scales from the picoseconds of macromolecular dynamics to the physiologically important time scales of organelles and cells (milliseconds to seconds). Our efforts are driven by the outstanding and persistent advances in peta- and exa-scale computing and availability of multi-modal biological datasets, as well as by gaps in current abilities to connect across scales where it is already clear that new approaches will result in novel fundamental understanding of biological phenomena.


NSCI Committee

1:00 p.m. - 2:00 p.m. (Gaithersburg, Bldg. 101, Portrait Room)

11:00 a.m. - 12:00 p.m. (Boulder, VTC in 1-1107)

Rommie Amaro, UCSD

"What's it really like to be an engineer or a scientist? You're about to find out! In this episode of "Profiles of Scientists and Engineers", Rommie Amaro tells us what it's like to be a biophysical chemist. She combines biology, chemistry, physics, computer science and math to study protein structure, using cool tools like virtual reality simulations to tour her computer models."  -- STEM4GIRLS

Outside attendees need to contact Barry Schneider in order to obtain the site badges required to enter NIST grounds and to attend the seminar. 24 hour notice is required for US citizens and 3 days for non-US citizens. Please contact bis [at] (bis[at]nist[dot]gov) to be added to the visitor list. Visitors must check in at the NIST Visitor Center to pick up their badges. A photo ID is required for US citizens and a passport or green card for foreign nationals. There is also the possibility of viewing the seminar as a webcast. Again, please contact Barry Schneider for details preferably by email.

Created August 14, 2017, Updated October 10, 2017