Daniel Roe Email & Phone Number

Rockville, Md, Us

Bethesda, Maryland, United States

I support research efforts in the LCB both as a System's Administrator (Sysadmin) of the lab's high performance computing (HPC) resources and by providing help and guidance to the other members of the LCB, typically either in the form of advice on how best to run simulations or running simulations on behalf of lab members. As a Sysadmin, I assist maintaining and developing the LoBoS cluster, which is the primary computational resource used for research at the LCB. This involves installing new software, updating and maintaining existing software, researching, purchasing and installing new hardware, and fixing or replacing broken/outdated hardware. I also develop some of the software used by lab members as well as the larger computational chemistry community in their research, including the widely-used analysis software CPPTRAJ, and the popular MD software packages Amber and CHARMM. Finally, I develop and conduct my own research projects in order to advance the goals of the LCB.

Salt Lake City, Utah, United States

Conduct research in biochemistry using molecular dynamics simulations and related tools. Assist other lab members in their own research. Develop the software used to conduct simulations and analyze data.

New Brunswick, New Jersey, United States

Gaithersburg, Maryland, United States

Doctor Of Philosophy - Phd, Chemistry

Graduate research advisor Dr. Carlos Simmerling.

Bachelor Of Arts - Ba, Chemistry, Computer Science, Cum Laude

Activities and Societies: Undergraduate research with Dr. Rafael Bruschweiler. Phi Beta Kappa. Clark Bars A Capella Group.