Molecular Simulation at the Mesoscale
SessionPlenary Invited Talk
Presenter
Event Type
Invited Talk
TimeThursday, November 16th9:15am -
10am
LocationMile High Ballroom
DescriptionAdvances 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 are opening a new era for the
simulation of biological systems at the molecular level,
and at scales never before reached. We are developing
new capabilities for multi-scale dynamic simulations
that cross spatial scales from the molecular (angstrom)
to cellular ultrastructure (near 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.
