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Computational Chemistry and Molecular Modeling Support Group

Services

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.

Background

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, N.C. 27709

Tel 919-541-2635
Fax 919-541-0779
pereral2@niehs.nih.gov
Lee G. Pedersen, Ph.D.
Lee G. Pedersen, Ph.D.
Guest Researcher
P.O. Box 12233
Mail Drop F0-08
Durham, N.C. 27709

Tel 919-541-4630
Fax 919-541-7880
lee.pedersen@nih.gov