Domain Knowledge

General Areas of Knowledge

  • Systems Engineering
  • Chemical and Biochemical Atomistic and Molecular Systems
  • Material Science
  • Computational Methods and Systems

Modeling, Simulation and Computational Research

KALP-15 production MD 15 ns

Lysozyme in Water

Quantum Chemistry

Traditional Hartree-Fock, Density Functional and Higher Order Methods Applied to Molecular Systems

  • Geometry Optimizations
  • Electronic Properties
  • IR/ UV/ Visible Spectra
  • Reactivity, Reaction Mechanisms
  • Mixed Methods – QM/MM

Statistical Mechanics/ Molecular Dynamics

  • Classical Molecular Dynamics
  • Reactive Molecular Dynamics
  • Quantum Molecular Dynamics

Kinetics and Transport

  • Chemical data analysis, process modeling and regression/ fitting
  • Cell Process Modeling and Simulation
  • Nonequilibrium Greens Functions/ Quantum Transport


  • Quantitative structure-activity relationship (QSAR)
  • ADMET (Absorption, Distribution, Metabolism, Elimination, and Toxicity)┬áProperty Prediction
  • Data Mining and Molecule Design


  • Business Planning
  • Strategic Planning
  • Patents