Chief, HPC Section
Contact Info
Building 12A Room 3053U12 South Dr.
Bethesda, MD 20892-5690
Phone: +1 (301) 827-1505
Fax: +1 (301) 480-6153
daniel.roe@nih.gov
Daniel R. Roe
12 South Dr.
Bethesda, MD 20892-5690
Phone: +1 (301) 827-1505
Fax: +1 (301) 480-6153
daniel.roe@nih.gov
Background
Dan Roe earned a B.A. in Chemistry/Computer Science from Clark University in 2001, and a Ph.D. in Chemistry from Stony Brook University in 2007 advised by Prof. Carlos Simmerling. After graduating, he won an NRC postdoctoral fellowship at NIST with Dr. Anne Chaka from 2008-2010, and went on to take another postdoctoral position at Rutgers University with Prof. David A. Case from 2010 to 2012. Dan then took a position as a Staff Scientist with Prof. Tom Cheatham at the University of Utah from 2012 to 2016. In 2016 he joined the Laboratory of Computational Biology as a Staff Scientist/System Administrator for LoBoS, and in 2025 was promoted to Chief of the High Performance Computing Section.
Research Interests
Dr. Roe's interests lie in the development and optimization of software and methods for the in silico study of biological systems and their application to problems of biological interest. Dr. Roe is the lead author of CPPTRAJ, a fast, parallelized program for analyzing simulation data from various MD software packages, in which he has both implemented existing analysis methods and developed novel ones. He has been one of the principal developers of the Amber Molecular Dynamics software package since 2007, and implemented the replica exchange (REMD) method functionality and the Amber NetCDF trajectory format in the MD engines SANDER and PMEMD (among other contributions). Since 2023 he has been a member of the Amber Executive Committee, helping to direct the future development of Amber. Dr. Roe has also been a developer of the CHARMM software package since 2017, helping to modernize and improve its REMD functionality.