The Computational Chemistry and Molecular Modeling Support Group helps intramural researchers create structural models of biomolecules when X-ray crystallography, nuclear magnetic resonance (NMR) spectroscopy, or mass spectrometry data isn’t available. By combining computer-based techniques with experimental and theoretical structural information, the group is able to develop structures that mimic the behavior of molecules or molecular reactions.


Types of projects we do:

  • Protein-protein, protein-small molecule, protein-DNA, or protein-RNA interaction studies
  • Mutational studies of protein residues
  • Estimating free energies and binding affinities
  • Quantum mechanical (QM) or molecular mechanical (MM) calculations to evaluate the importance of residues in and around active sites involving enzyme catalysis and combined QM/MM calculations to study enzymatic reactions.

NIEHS Shared and Core Facilities are available to NIH researchers. Information for staff on utilizing these services may be found on the NIEHS Junction or by contacting the staff below.

Scientific Staff

Lalith Perera, Ph.D.
Lalith Perera, Ph.D.
Director, Computational Chemistry & Molecular Modeling Support Group
P.O. Box 12233
Mail Drop F0-08
Durham, NC 27709
Tel 984-287-3375
Fax 919-541-0779
[email protected]