Related papers: Online Change Point Detection in Molecular Dynamic…
This paper focuses on a novel approach for detecting moving objects during camera motion. We present an optical-flow-based transformation that yields a consistent 2D invariant image output regardless of time instants, range of points in 3D,…
Unraveling the dynamical motions of biomolecules is essential for bridging their structure and function, yet it remains a major computational challenge. Molecular dynamics (MD) simulation provides a detailed depiction of biomolecular…
In multi-resolution simulations, different system components are simultaneously modelled at different levels of resolution, these being smoothly coupled together. In the case of enzyme systems, computationally expensive atomistic detail is…
Nuclear magnetic resonance (NMR) is sensitive to dynamics on a wide range of correlation times. Recently, we have shown that analysis of relaxation rates via fitting to a correlation function with a small number of exponential terms could…
NOvA is a long-baseline neutrino oscillation experiment that detects neutrino particles from the NuMI beam at Fermilab. Before data from this experiment can be used in analyses, raw hits in the detector must be matched to their source…
The paradigm that the primary amino acid sequence prescribes structure and thus function has for a long time been central to the understanding of protein science. Though the theory is supported by the behaviour of most structured proteins,…
$Anomaly$ $detection$ problems (also called $change$-$point$ $detection$ problems) have been studied in data mining, statistics and computer science over the last several decades in applications such as medical condition monitoring and…
Automated analysis of complex systems based on multiple readouts remains a challenge. Change point detection algorithms are aimed to locating abrupt changes in the time series behaviour of a process. In this paper, we present a novel change…
Globular proteins undergo thermal fluctuations in solution, while maintaining an overall well-defined folded structure. In particular, studies have shown that the core structure of globular proteins differs in small, but significant ways…
The automatic analysis of subtle changes between longitudinal MR images is an important task as it is still a challenging issue in scope of the breast medical image processing. In this paper we propose an effective automatic change…
The biomolecules in and around a living cell -- proteins, nucleic acids, lipids, carbohydrates -- continuously sample myriad conformational states that are thermally accessible at physiological temperatures. Simultaneously, a given…
The internal dynamics of strongly interacting systems and that of biomolecules such as proteins display several important analogies, despite the huge difference in their characteristic energy and length scales. For example, in all such…
The paper addresses a sequential changepoint detection problem, assuming that the duration of change may be finite and unknown. This problem is of importance for many applications, e.g., for signal and image processing where signals appear…
Change point detection in high dimensional data has found considerable interest in recent years. Most of the literature either designs methodology for a retrospective analysis, where the whole sample is already available when the…
The detection of change-points in a spatially or time ordered data sequence is an important problem in many fields such as genetics and finance. We derive the asymptotic distribution of a statistic recently suggested for detecting…
We present an approach for the detection of sharp change points (short-lived and persistent) in nonlinear and nonstationary dynamic systems under high levels of noise by tracking the local phase and amplitude synchronization among the…
In drug discovery, molecular dynamics (MD) simulation for protein-ligand binding provides a powerful tool for predicting binding affinities, estimating transport properties, and exploring pocket sites. There has been a long history of…
Piecewise growth mixture models (PGMM) are a flexible and useful class of methods for analyzing segmented trends in individual growth trajectory over time, where the individuals come from a mixture of two or more latent classes. These…
We demonstrate a new algorithm for finding protein conformations that minimize a non-bonded energy function. The new algorithm, called the difference map, seeks to find an atomic configuration that is simultaneously in two constraint…
Change point detection is an important part of time series analysis, as the presence of a change point indicates an abrupt and significant change in the data generating process. While many algorithms for change point detection have been…