The KressWorks Institute works with Systems Engineering, Chemical and Biochemical Atomistic and Molecular systems, Material Science, and Computational Methods and Systems to investigate the progression of cancer and possible treatments.


Modeling, Simulation and Computational Research

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) Property Prediction
  • Data Mining and Molecule Design


  • Business Planning
  • Strategic Planning
  • Patents