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Data Fusion For The Problem Of Protein Sidechain Assignment, Yang Lei
Data Fusion For The Problem Of Protein Sidechain Assignment, Yang Lei
Masters Theses 1911 - February 2014
In this thesis, we study the problem of protein side chain assignment (SCA) given
multiple sources of experimental and modeling data. In particular, the mechanism
of X-ray crystallography (X-ray) is re-examined using Fourier analysis, and a novel
probabilistic model of X-ray is proposed for SCA's decision making. The relationship
between the measurements in X-ray and the desired structure is reformulated in terms
of Discrete Fourier Transform (DFT). The decision making is performed by developing
a new resolution-dependent electron density map (EDM) model and applying
Maximum Likelihood (ML) estimation, which simply reduces to the Least Squares
(LS) solution. Calculation of the …