This project is applying JPLs Spatial Operator Algebra (SOA) computational framework to develop advanced Internal Coordinate Molecular Dynamics (ICMD) techniques, for long-time scale simulation of the dynamics of bio-molecules. JPLs SOA computational dynamics methodology and the DARTS dynamics engine have been adapted to develop the Generalized Newton-Euler Inverse Mass Operator (GNEIMO) methodology and software for the molecular dynamics simulation of large-scale biomolecular systems. GNEIMO is in use for the simulation and analysis of biomolecular processes such as protein folding and applications such as drug design and the modeling and design of new materials including polymers and catalysts.
Abhinandan Jain - Jet Propulsion Laboratory
National Institute of Health (NIH)