MD simulation method and data analysis method development. Nearly all important biological events happen in the time scale of microseconds, such as protein domain large-amplitude movement, single nucleic base flipping, which is beyond the simulation time afforded nowadays. As a result new simulation methods have to be invented to study such importantly biologically related events. And equally important for MD simulation is the data analysis method. Our paper (recently published in Proteins 58 p45 (2005)) gave such example.
Peptide, protein folding, unfolding study, specially aimed at folding, misfolding mechanism which could lead to amyloid fibril.
DNA dynamics, DNA-protein, DNA-counterions interaction study.
RNA dynamics and folding study.
