* Senior Investigator: Bernard R. Brooks

*Affiliation: Molecular Graphics and Simulation Section, Laboratory of Structural Biology, DCRT

* Research: Molecular dynamics simulations of biological macromolecules

* Molecular dynamics, molecular mechanics, modeling, ab initio analysis of small molecules, and molecular graphics.

* Development of theoretical methods for studying biological macromolecules. New simulation techniques and their systematic testing and evaluation is a major effort. One example includes the development of an accurate combined Quantum Mechanical and Molecular Mechanics potential for modeling complex reactions.

* Development of highly parallel simulation techniques. With the advent of new computer technology amenable to large scale scientific computing, current efforts include the development of techniques to exploit parallel multi machines, and workstation cluster for high-efficiency simulations at low cost.

*Personnel/Resources: Peter J. Steinbach, David C. Chatfield, Milan Hodoscek, Dhananjay Bhattcharyya, Kirsten Eurenius, Satnam Mathur (system manager), Jin Zhou, Stephanie Burton.

The group is equipped with a high speed parallel cluster of 16 HP 735/755 workstations/servers, 20 Apollo workstations/servers, one IBM 6000/560, and associated peripherals. Graphics resources: Color workstations, a high quality video system, a system to convert plastic models to 3D-coordinates, and a publication quality graphics printer. The group has access to other DCRT resources.

* Publications:

R. M. Venable, B. R. Brooks & F. W. Carson (1993) Proteins: Struc., Func. and Gen. 15: 374-384. Theoretical studies of relaxation of a monomeric subunit of human immunodeficiency virus type 1 protease in water using molecular dynamics.

I. Chandrasekhar, G. M. Clore, A. Szabo, A. M. Gronenborn & B. R. Brooks (1992). J. Mol. Biol. 226: 239-250. A 500 ps molecular dynamics simulation study of interleukin 1[[beta]] in water: correlation with nuclear magnetic resonance spectroscopy and crystallography.

B.R. Brooks & M. Hodoscek (1992). Chemical Design Automation News 7:16-22. Parallelization of CHARMm for MIMD machines," in "massively parallel processing supercomputing series".

R.J. Loncharich & B.R. Brooks (1990). J. Mol. Biol. 215: 439-455. The temperature dependance of hydrated myoglobin: comparison of force field calculations with neutron scattering data.

B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan & M. Karplus (1983). J. Comput. Chem. 4: 187. CHARMm: A program for macromolecular energy, minimization, and dynamics calculations.

* Contact: Dr. B.R. Brooks, Bldg 12A, Room 2049, DCRT, NIH, Bethesda MD, 20892

Tel: (301) 496-0148 Fax: (301) 496-2172

E-mail: brbrooks@helix.nih.gov

Figure: Fully hydrated myoglobin