| We
are leveraging the dynamic simulation methods developed to study
whole body movement to advance computational biology. Molecular
dynamic simulation is currently limited by two related issues: since
one typically must integrate the atomic equations of motion starting
from the femtosecond timescale, atomistic simulations typically
have a limited timescale (picoseconds to nanoseconds for large proteins)
and include data rising from the femtosecond vibrational modes,
which may be irrelevant to questions of larger scale motions. The
methods we are developing address both issues: by coarse-graining
and using variable step integrators, our simulations overcome the
femtosecond time-step limitation, greatly speeding calculation and
removing undesired fast timescale motion. Such techniques could
have vast applications in numerous areas in molecular simulation.
|