Hidden peculiarities in the potential energy time series of a tripeptide highlighted by a recurrence plot analysis: A molecular dynamics simulation

Abstract

A molecular dynamics simulation performed with the G R O M O S molecular dynamics program of the tripeptide L-tryptophan, N-[N-(5-oxo-L-prolyl)-L-leucyl]-methyl ester (Glp-Leu-Trp-${\mathrm{OCH}}_3$) was fully analyzed. The computation of dynamical nonlinear techniques to describe a potential energy time series, based on recurrence plot methodology, highlighted otherwise hidden features of the molecular dynamics in the equilibration phase. © 1996 The American Physical Society.