Proc. Nadl. Acad. Sci. USA
Vol. 91, pp. 5027-5029, May 1994 Biophysics
An algorithm to generate low-resolution protein tertiary structures from knowledge of secondary structure
ALESSANDRO MONGE*t, RICHARD A. FRIESNER*t, AND BARRY
Communicated by William A. Goddard, October 11, 1993
*Department of Chemistry and tCenter for Biomolecular Simulation, Columbia University, New York, NY 10027; and tDepartment of Biochemistry and Molecular Biophysics, Columbia University, New York, NY 10032
An alg ithm described to assemble the ABSTRACT three-dimensional fold of a protein starting from Its secondary strucure. A reduced reprenation of the polypeptide chain is used together with a crude potentil based on pair hydrophoful in locating the bicides. The method Is shown to be s native topology for two 4-a-hex budes, myohemerythrin and cytochrome b-562.
folding prediction. The search for the native structure in protein models employing empiric force fields is hindered by the multiple-minima problem (1), i.e., ...