Title: Probing the design principle: molecular motor scooting along DNA
Molecular motors translocating nucleic acids are involved in almost every
aspect of DNA/RNA metabolisms and tied closely to evolution. In this talk
I will introduce my computational studies on two types of these systems.
One type is of a simplest geometry containing only one ATP binding site,
for which I will discuss a small helicase stepping along single strand DNA
with alternating domain mobilities, and an additional case as the
translocation is coupled to base pair unwinding in the DNA/RNA duplex. The
other type assembles with multiple subunits and coordinates multiple
catalytic sites, for which I will discuss a DNA packaging motor forcing
the DNA into viral capsid by "push-and-roll". With approaches from
atomistic simulation "bottom-up" and functional modeling "top-down", I
will show how one can probe the evolutionary "design" principles of these
nano-engines by integrating information at multiple levels. The principles
manifested may benefit future drug design and molecular engineering.