Highlights of our Work
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X-ray crystallography resolves the structures of the
molecular machines in living cells at an atomic level of
detail, but only in states that can be captured as
crystals, which are often not functional states.
Cryo-electron microscopy enables a more complete view of
biomolecular conformational variability, but at lower resolution.
The molecular dynamics flexible fitting (MDFF)
method combines the atomic detail of crystallographic
structures with lower-resolution cryo-electron microscopy
to synthesize all-atom models of complex macromolecular
aggregates such as the
ribosome in multiple functional
states. The 2.9 release
of NAMD combines
GPU acceleration
of implicit solvent
simulation,
optimizations exploiting shared memory within a single
machine, and a faster "lite" grid forces implementation
to bring MDFF capability from the supercomputer to the
desktop.
VMD can connect to a running simulation
to visually monitor the progress of the simulation or
to interactively steer a molecule
with either the mouse or a haptic (force-feedback) interface device.
The convergence of methodology, software, and hardware
advances thus opens what was once the domain of extremely
expensive equipment to commodity computers.