Molecular simulation & analysis

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

Collaborators: Daggett Research Group