* Senior Investigator: Robert Jernigan

* Affiliation: Molecular Structure Section, Laboratory of Mathematical Biology, DCBDC, NCI.

* Research: The conformational properties of peptides, proteins, and nucleic acids. A broad range of approaches is taken, from molecular modelling based strictly on experimental data to computationally intensive structure predictions. Specific applications are made to globular and membrane proteins, protein and RNA folding, peptide residue-residue potential functions, nucleic acid flexibility, lattice models of proteins, DNA-protein binding, and peptide-protein binding. One of the subjects is the protein-DNA interaction in the course of recombination (see figure illustration). The aim is to understand biological function through molecular structures, as well as eventually to design new therapeutic agents.

* Personnel/Resources: Ivet Bahar, Stewart Durell, Vladimir Frecer, Peter Greif, Robert Guy (see separate entry), Shou-Ping Jiang, Brooke Lustig, Sanzo Miyazawa, Oleg Ptitsyn, Gopalan Raghunathan, Kai-Li Ting, Victor Zhurkin.

A large variety of molecular software, both proprietary and locally developed, is in use on a broad range of computers from the Cray Y/MP to individual user workstations.

* Publications:

S. Miyazawa, & R. L. Jernigan (1993). Prot. Eng. 6: 267-278. A new substitution matrix for protein sequence searches based on contact frequencies in protein structures.

W.K. Olson, N.L. Marky, R.L. Jernigan, & V.B. Zhurkin (1993). J. Mol. Biol. 232: 530-554. Influence of fluctuations on DNA curvature. A comparison of flexible and static wedge models of intrinsically bent DNA.

S.C.J. Sumner, S.P. Jiang, R.L. Jernigan, & J.A. Ferretti (1992). J. Biomol. Str. Dyn. 10:429-439. Conformational analysis of receptor selective tachykinin analogs: senktide and septide.

R.L Jernigan (1992). Cur. Opin. Str. Biol. 2:248-256. Protein folds.

V.B. Zhurkin, N.B. Ulyanov, A.A. Gorin, & R.L. Jernigan (1991). Proc. Natl. Acad. Sci. USA 88:7046-7050. Static and statistical bending of DNA evaluated by Monte Carlo simulations.

R.L. Jernigan, & D.G. Covell (1991). Proteins: Structure, Dynamics and Design, ESCOM Science Publishers B.V., Leiden, 346-351. Compact protein conformations.

* Contact: Dr. R. Jernigan, 6010 Exec. Blvd., Room 217. LMMB, NCI, Bethesda, MD 208902.

Tel: (301) 496-4783 Fax: (301) 402-4724

E-mail: JERNIGAN@LMMB.NCI.NIH.GOV.

Figure: A model of the complex between recombination protein, RecA, and the extended triple helix of DNA.