Speaker
Prof.
Nikolay Dokholyan
(University of North Carolina)
Description
Some of the emerging goals in biological sciences are to
uncover the roles of molecular structure and dynamics in
certain cellular processes and the ability to rationally
manipulate these processes. Despite recent revolutionary
advances in experimental methodologies, we are still limited
in our ability to sample and decipher the structural and
dynamic aspects of single molecules that are critical for
their biological function. Thus, there is a crucial need for
new and unorthodox techniques to uncover the fundamentals of
molecular structure and interactions. We developed a
multiscale approach, utilizing rapid Discrete Molecular
Dynamics (DMD) simulations, that allows us to study large-
and small-scale conformational dynamics of molecules and
molecular complexes. Using this approach we demonstrate the
ability to control protein stability as well as manipulate
protein allostery with computational protein design.
