Biomedical subjects
Publications and source records attributed to D K Saldin.
We present a solution to the multiple-scattering inverse problem for low-energy electron diffraction that enables the determination of the three-dimensional atomic structure of an entire surface unit cell directly from measured data. The solution requires a knowledge of the structure of the underlying bulk crystal and is implemented by a maximum entropy algorithm.
An exponential modeling algorithm is developed for protein structure completion by X-ray crystallography and tested on experimental data from a 59-residue protein. An initial noisy difference Fourier map of missing residues of up to half of the protein is transformed by the algorithm into one that allows easy identification of the continuous tube of electron density associated with that polypeptide chain. The method incorporates the paradigm of phase hypothesis generation and cross validation within an automated scheme.