Investigating large-amplitude protein loop motions as extreme events using recurrence interval analysis

Wael I. Karain

Physica A: Statistical Mechanics and its Applications, 2019, vol. 520, issue C, 1-10

Abstract: We investigate large amplitude motions of the two key residues ASP49 and PHE142 in β-lactamase inhibitor protein BLIP as extreme events, using recurrence interval analysis. The recurrence intervals for distance returns between the centers of mass of these two residues over a period of 300 ns are calculated. We find that the probability distribution functions for these recurrence intervals above a range of positive threshold q>0, Pq(τ), show limited scaling with the mean recurrence interval τavgat each respective threshold as Pq(τ)=1τavgf(τ∕τavg). Half of the scaled distributions are fitted by a power law t−γ at the significance level of 1%, with γ’s ranging from 1.72 to 1.79 for the corresponding thresholds. A stretched exponential fit exp−(ττavg)γ, fails at the 1% significance level for all of the scaled distributions. The scaled distributions also show short term and long term memory behavior, which is removed by shuffling the distance return time series.

Keywords: Extreme events; Recurrence interval analysis; Protein loop motions; Molecular dynamics simulations; Memory effects (search for similar items in EconPapers)
Date: 2019
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:520:y:2019:i:c:p:1-10

DOI: 10.1016/j.physa.2018.12.039

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