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Pair distribution functions in small systems: Implications for protein structure analysis
Author(s) -
Edelman Jay
Publication year - 1992
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360320103
Subject(s) - chemistry , spheres , monte carlo method , volume fraction , radial distribution function , statistical physics , particle (ecology) , hard spheres , distribution function , correlation function (quantum field theory) , histogram , pair distribution function , contrast (vision) , physics , mathematical analysis , computational chemistry , mathematics , statistics , thermodynamics , optics , molecular dynamics , quantum mechanics , oceanography , astronomy , geology , dielectric , artificial intelligence , computer science , image (mathematics)
A general formula is derived for the relation between the pair correlation function and the histogram of interparticle distances in small nonuniform systems. The formula is applied to random packings of spheres in a spherical container, which are generated by a Monte Carlo method. When measured properly, the resultant correlation functions are very similar to ones in bulk systems with the same volume fraction of particles. In contrast, the density is very nonuniform as a function of distance from the center of the container. The variation is an order of magnitude for the number density of particle centers, or several fold for the occupied volume fraction. It is described how these results can be used to analyze the forces that determine protein structure.