Hybrid Quantum Mechanics/Molecular Mechanics

Development of hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) methods has been an important part of our research. Many studies have demonstrated the unique value of QM/MM methods in solving fascinating biophysics and chemical problems. Our goal is to systematically improve the accuracy and flexibility of such methods for the analysis of increasingly complex systems.

mad Currently, several specific areas are bing explored.

  • Improvements of SCC-DFTB
  • Electrostatics in complex QM/MM models
  • Adaptive & charge-dependent QM/MM interface
  • Efficient QM/MM free energy computation

For applications, effective QM/MM methods are essential to the following projects:

  • Mechanism of proton pumping
  • Catalytic specificity & promiscuity
  • Protein selectivity of transition metal ions
  • DNA repair
  • Chemical Rxns at interface

See our publications and image gallery for relevant papers.