| Name |
Title |
Role |
| Bernard Brooks |
Chief, Laboratory of Computational Biology |
LoBoS project oversite, planning, CHARMM development, and research direction. |
| Xiongwu Wu |
Staff Scientist |
Research focuses on developing computational methods to solve
complicated biological problems. This includes work on a series of
projects like protein folding, electron microscopy (EM) structure
determination, and macromolecular assembly modeling. |
| Lee Woodcock |
IRTA Fellow |
Current and future research will primarily focus on developing and employing QM/MM methodology to explore
interesting problems that exist at the interface of chemistry and biology. |
| Asim Okur |
IRTA Fellow |
Protein dynamics and stability and enhanced conformational sampling algorithms via molecular dynamics simulations |
| Satoru Ito |
Visiting Fellow |
Development of computational algorithms and studies of the mechanisms of protein folding. |
| Joe Larkin |
IRTA Fellow |
Protein structure determination and QM/MM modelling of enzyme catalyzed reactions. |
| Ed O'Brien |
Pre-IRTA |
Uses computational methods and statistical mechanical models to study protein aggregation, the effects of molecular crowding on proteins, and the molecular mechanisms of chemical denaturation of proteins. |
| Erika Cobar |
Pre-IRTA |
QM and QM/MM studies of the mechanisms of transition metal catalysts and metalloenzymes. |