Summer School on Computational Materials Science
University of Illinois, Urbana-Champaign


Quantum Mechanics / Molecular Mechanics Methods

Jan Jensen - - University of Iowa

Outline of Lecture

  1. Overview and History
    1. Origin/Philosophy
    2. Main Approaches
    3. Commercial/Public Codes
  2. Methodological Considerations
    1. QM Description (semiempirical vs ab initio)
    2. MM Description (charges vs. multipoles, polarization, short-range interactions)
    3. Covalent Boundary
    4. Mechanical vs. Electrostatic Coupling
    5. Vibrational Effects/Dynamical Issues
    6. Bulk Solvation
  3. Applications
    1. Main Areas
    2. Specific case studies: Biochemistry
    3. Specific case studies: Material Science
  4. Outlook/Future Directions

Background Articles

"The Effective Fragment Potential Method: A QM-based Approach to Modeling Environmental Effects in Chemistry", M. S. Gordon, M. A. Freitag, P. Bandyopadhyay, J. H. Jensen, V. Kairys, and W. J. Stevens, J. Phys. Chem. A 105 293-307 (2001).

  "A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments", R. B. Murphy, D. M. Philipp, R. A. Friesner, J. Comp. Chem. 21 1442-1457 (2000).
  "Hybrid potentials for large molecular systems", P. Amara and M. J. Field, Computational Molecular Biology Series title: Theoretical Computational Chemistry (J. Leszczynski, Ed) vol 8. pg 1-33 (1999) (Amsterdam; New York: Elsevier).

Lecture 1

Quantum Mechanics / Molecular Mechanics Methods
  Lecture Notes - (468 KB PDF)


Last Updated July 19, 2001
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