Method for modelling the electron density of a crystal

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364554, 364555, G06F 1520

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053654560

ABSTRACT:
A method for modelling the electron density distribution of a macromolecule in a defined asymmetric unit of a crystal lattice having locations of uniformly diffracting electron density includes the steps of: producing an initial distribution of scattering bodies with a asymmetric unit having the same dimensions as the defined asymmetric unit; calculating scattering amplitudes of the initial distribution and determining the correlation between the calculated scattering amplitudes and the normalized amplitudes; moving at least one of the scattering bodies within the asymmetric unit to create a modified distribution; calculating scattering amplitudes and phases of the modified distribution and determining the correlation between the calculated amplitudes and producing a final distribution of scattering bodies by repeating moving and calculating steps until the correlation between the calculated scattering amplitudes and the normalized amplitudes is effectively maximized, the final distribution of scattering bodies defining the electron density of the crystal.

REFERENCES:
patent: 4855931 (1989-08-01), Saunders
patent: 5200910 (1993-04-01), Subbiah
Barton et al.; "Microstructural Characterization"; IEEE Transactions on Magnetics, vol. 25, No. 2, Mar. 1989.
Khachaturyan et al., The Thermodynamic Approach to the Structure Analysis of Crystals, Acta Cryst. (1981) A37:742-754.
S. V. Semenovskaya, Statistical Mechanics Approach to the Structure Determination of a Crystal, Acta Cryst. (1985) A41:268-273.
S. Subbiah, Adrift in Patterson Space, A Proposal for the Qualifying Exam in the Harvard Ph.D. Program in Biophysics (1986).
S. Subbiah, Low Resolution Real-Space Envelopes: An Approach to the Ab Initio Macromolecular Phase Problem, Science, 252, 128-133, Apr. 5, 1991.

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