Adrian E. Roitberg
Associate Scientist of Chemistry

Quantum Theory Project
Department of Chemistry
University of Florida

VOICE: (352) 392-6972

EMAIL: adrian@qtp.ufl.edu

HOMEPAGE: http://www.qtp.ufl.edu/~roitberg/

Research Interests

Protein and Peptide Folding

In Collaboration with Prof Carlos Simmerling at SUNY-Stony Brook, we are studying folding mechanisms for peptides and small proteins using a number of different techniques, based on molecular dynamics, using very powerful multipprocessor computers. We have recently folded, from first principles, and without knowledge of the experimental structure , a small protein. To the best of our knowledge, this is the first time this has been done.

A pdf file with this article can be found here

Recent Publications

1. "Smaller and faster: The 20-residue Trp-cage folds in 4 microseconds" Linlin Qiu, Suzette A. Pabit, Adrian E. Roitberg, & Stephen J. Hagen. Submitted to Journal of the America Chemical Society, July 2002.

2. "Kinetic isotope effects in the active site of B.subtilis chrismate mutase" Sharon E. Worthington, Adrian E. Roitberg and Morris Krauss. Submitted to Journal of Physical Chemistry D, July 2002.

3. "All atom suructure prediction and folding simulations of a stable protein" Carlos L. Simmerling, Bentley strockbine and Adrian E. Roitberg. Journal of the American Chemical Society. 28 Aug 2002.

4. "Solvent-induced symmetry breaking of nitrate ion in aqueous clusters: AQM/MM study". Mariano C. Gonzalez Lebrero, Damian E. Bikiel, M. Dolores Elola, Dario A. Estrin and Adrian E. Roitber. Journal of Chemical Physics, 117(6):2718-2722 (2002).

5. "BEnzocycloarene hydroxylation by P450 biocatalysis" Martin P. Mayhew, Adrian E. Roitberg, Yadu Tewari, Marcia J. Holden, Dave Vanderah and Vincent L. Vilker. New Jouranl of Chemistry, 26:35-42 (2002)

6. "Strontium clusters: many-body potential, energetics and structural transitions". Guanming Wang, Estela Blaisten-Barojas, Adrian E. Roitberg, and T. P. Martin. Journal of Chemical Physics, 115:3640 (2001).

7. "A Theoretical study of the chorismate mutase catalyzed claisen rearrangement reaction". Sharon E. Worthington, Adrian E. Roitberg and Morris Krauss. Journal of Physical Chemistry B, 105:7087-7095 (2001)

8. "Raman and FT-IR spectroscopies of fluorescein in solution". LiLi Wang, Adrian E. Roitberg, Curt meuse and Adolfas K. Gaigalas. Spectrochimica Acta A, 57, 1781-91 (2001).

9. "The electronic spectrum of the prephenate di-anion. An experimental and theoretical (MD/QM) comparison". Adrian E. Roitberg, Shron Worthington, Marcia J. Holden, Martin P. Mayhew and Morris Krauss. Journal of the American Chemical Society 122:7312-7316 (2000).