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LLM : a convolution‐based algorithm to simulate the thermal diffuse X‐ray scattering from protein crystals using the liquid‐like‐motion model
Author(s) -
Thüne T.
Publication year - 1995
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889894014056
Subject(s) - scattering , convolution (computer science) , anisotropy , crystal (programming language) , displacement (psychology) , motion (physics) , thermal motion , physics , molecular physics , x ray , thermal , monochromatic color , computational physics , crystallography , chemistry , materials science , optics , classical mechanics , thermodynamics , computer science , psychology , machine learning , artificial neural network , psychotherapist , programming language
The still images of many protein crystals exposed to monochromatic X‐rays show strong anisotropic diffuse scattering. The diffuse scattering is induced by correlated atomic disorder in the crystal and is called thermal diffuse scattering (TDS). The TDS has been successfully interpreted in several cases using the liquid‐like‐motion model. The model assumes that the degree of correlation of the mean atomic displacement decreases exponentially with the atomic pair separation, having a characteristic correlation length. The Fortran77 program LLM has been created to simulate the TDS on still images using this model and starting from a set of calculated crystallographic structure factors. It applies a convolution‐based algorithm that mimics the mathematical description of the model.