HTMD: A complete software workspace for simulation-guided drug design
Abstract: Performing computational experiments using molecular dynamics simulations is still too difficult and the recent capability of running thousands of simulations has further exacerbated the problem. HTMD is a Matlab-like programmable workspace that provides the power of system preparation, molecular dynamics, Markov state model analysis and visualization at once. As a result, a single short script can lead from the PDB structure to useful quantities such as relaxation timescales, equilibrium populations, conformations and kinetic rates. This facilitates scientists with minimal background to easily integrate MD into their discovery workflow, drastically reduce errors and improves reproducibility.
COMP: Division of Computers in Chemistry
Room 156A – Boston Convention & Exhibition Center
Publication Number: 153