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Maximum likelihood density modification by pattern recognition of structural motifs

United States Patent

April 13, 2004
View the Complete Patent at the US Patent & Trademark Office
Los Alamos National Laboratory - Visit the Technology Transfer Division Website
An electron density for a crystallographic structure having protein regions and solvent regions is improved by maximizing the log likelihood of a set of structures factors {F.sub.h } using a local log-likelihood function: where p.sub.PROT (x) is the probability that x is in the protein region, p(.rho.(x).vertline.PROT) is the conditional probability for .rho.(x) given that x is in the protein region, and p.sub.SOLV (x) and p(.rho.(x).vertline.SOLV) are the corresponding quantities for the solvent region, p.sub.H (x) refers to the probability that there is a structural motif at a known location, with a known orientation, in the vicinity of the point x; and p(.rho.(x).vertline.H) is the probability distribution for electron density at this point given that the structural motif actually is present. One appropriate structural motif is a helical structure within the crystallographic structure.
Terwilliger; Thomas C. (Sante Fe, NM)
The Regents of the University of California (Los Alamos, NM)
09/ 769,612
January 23, 2001
STATEMENT REGARDING FEDERAL RIGHTS This invention was made with government support under Contract No. W-7405-ENG-36 awarded by the U.S. Department of Energy. The government has certain rights in the invention.