Recurrence quantification analysis as a tool for the characterization of molecular dynamics simulations

Preprint

23 September 1998

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.physics/9806006

Abstract

A molecular dynamics simulation of a Lennard-Jones fluid, and a trajectory of the B1 immunoglobulin G-binding domain of streptococcal protein G (B1-IgG) simulated in water are analyzed by recurrence quantification, which is noteworthy for its independence from stationarity constraints, as well as its ability to detect transients, and both linear and nonlinear state changes. The results demonstrate the sensitivity of the technique for the discrimination of phase sensitive dynamics. Physical interpretation of the recurrence measures is also discussed.

Keywords

MOLECULAR DYNAMICS SIMULATIONS
RECURRENCE QUANTIFICATION
QUANTIFICATION ANALYSIS
SIMULATIONS A MOLECULAR
IMMUNOGLOBULIN

All Related Versions

Version 1, 1998-06-04, ArXiv
Version 2, 1998-09-23, ArXiv
Published version: Physical Review E, 59 (1), 992.

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