Molecular simulation & analysis
in lucem molecular mechanics (ilmm): scalable parallel molecular simulation & analysis
- Biophysical chemistry software, methods and applications (see more below)
- Author of in lucem Molecular Mechanics (ilmm, Beck, D.A.C., McCully, M.C., Alonso, D.O.V., & Daggett, V)
- Methods and software development for in silico drug and protein design in high-performance computing (HPC) environments
- Development of an XML schema for molecular mechanics parameter library: MMPL
- Dynameomics: mass annotation of protein dynamics and unfolding in water by high-throughput atomistic molecular dynamics simulations
- All atom, explicit solvent native and thermal unfolding simulations for hundreds of target proteins whose folds represent about 80% of the known protein domains
- For more information about Dynameomics, see our website: http://www.dynameomics.org
Collaborators: Daggett Research Group