Proximal distributions from angular correlations: a measure of the onset of coarse-graining

In this work we examine and extend the theory of proximal radial distribution functions for molecules in solution. We point out two formal extensions, the first of which generalizes the proximal distribution function hierarchy approach to the complete, angularly dependent molecular pair distribution...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2013-12, Vol.139 (21), p.214111-214111
Main Authors: Dyer, Kippi M, Pettitt, B Montgomery
Format: Article
Language:English
Subjects:
Alanine
Alanine - chemistry
Algorithms
Amino acids
Convergence
Correlation analysis
Distribution functions
Granulation
Models, Chemical
Oligopeptides - chemistry
Radial distribution
Solvents
Theoretical Methods and Algorithms
Thermodynamics
Water - chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In this work we examine and extend the theory of proximal radial distribution functions for molecules in solution. We point out two formal extensions, the first of which generalizes the proximal distribution function hierarchy approach to the complete, angularly dependent molecular pair distribution function. Second, we generalize from the traditional right-handed solute-solvent proximal distribution functions to the left-handed distributions. The resulting neighbor hierarchy convergence is shown to provide a measure of the coarse-graining of the internal solute sites with respect to the solvent. Simulation of the test case of a deca-alanine peptide shows that this coarse-graining measure converges at a length scale of approximately 5 amino acids for the system considered.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4832895