Path Similarity Analysis: A Method for Quantifying Macromolecular Pathways

abstract: Diverse classes of proteins function through large-scale conformational changes and various sophisticated computational algorithms have been proposed to enhance sampling of these macromolecular transition paths. Because such paths are curves in a high-dimensional space, it has been difficult to quantitatively compare multiple paths, a necessary prerequisite to, for instance, assess the quality of different algorithms. We introduce a method named Path Similarity Analysis (PSA) that enables us to quantify the similarity between two arbitrary paths and extract the atomic-scale determinants responsible for their differences. PSA utilizes the full information available in 3N-dimensional configuration space trajectories by employing the Hausdorff or Fréchet metrics (adopted from computational geometry) to quantify the degree of similarity between piecewise-linear curves. It thus completely avoids relying on projections into low dimensional spaces, as used in traditional approaches. To elucidate the principles of PSA, we quantified the effect of path roughness induced by thermal fluctuations using a toy model system. Using, as an example, the closed-to-open transitions of the enzyme adenylate kinase (AdK) in its substrate-free form, we compared a range of protein transition path-generating algorithms. Molecular dynamics-based dynamic importance sampling (DIMS) MD and targeted MD (TMD) and the purely geometric FRODA (Framework Rigidity Optimized Dynamics Algorithm) were tested along with seven other methods publicly available on servers, including several based on the popular elastic network model (ENM). PSA with clustering revealed that paths produced by a given method are more similar to each other than to those from another method and, for instance, that the ENM-based methods produced relatively similar paths. PSA applied to ensembles of DIMS MD and FRODA trajectories of the conformational transition of diphtheria toxin, a particularly challenging example, showed that the geometry-based FRODA occasionally sampled the pathway space of force field-based DIMS MD. For the AdK transition, the new concept of a Hausdorff-pair map enabled us to extract the molecular structural determinants responsible for differences in pathways, namely a set of conserved salt bridges whose charge-charge interactions are fully modelled in DIMS MD but not in FRODA. PSA has the potential to enhance our understanding of transition path sampling methods, validate them, and to provide a new approach to analyzing conformational transitions.The article is published at http://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.100456

A fast implementation of near neighbors queries for Fr\'echet distance (GIS Cup)

This paper describes an implementation of fast near-neighbours queries (also known as range searching) with respect to the Fr\'echet distance. The algorithm is designed to be efficient on practical data such as GPS trajectories. Our approach is to use a quadtree data structure to enumerate all curves in the database that have similar start and endpoints as the query curve. On these curves we run positive and negative filters to narrow the set of potential results. Only for those trajectories where these heuristics fail, we compute the Fr\'echet distance exactly, by running a novel recursive variant of the classic free-space diagram algorithm. Our implementation won the ACM SIGSPATIAL GIS Cup 2017.Comment: ACM SIGSPATIAL'17 invited paper. 9 page

Using time-series similarity measures to compare animal movement trajectories in ecology

Identifying and understanding patterns in movement data are amongst the principal aims of movement ecology. By quantifying the similarity of movement trajectories, inferences can be made about diverse processes, ranging from individual specialisation to the ontogeny of foraging strategies. Movement analysis is not unique to ecology however, and methods for estimating the similarity of movement trajectories have been developed in other fields but are currently under-utilised by ecologists. Here, we introduce five commonly used measures of trajectory similarity: dynamic time warping (DTW), longest common subsequence (LCSS), edit distance for real sequences (EDR), Fréchet distance and nearest neighbour distance (NND), of which only NND is routinely used by ecologists. We investigate the performance of each of these measures by simulating movement trajectories using an Ornstein-Uhlenbeck (OU) model in which we varied the following parameters: (1) the point of attraction, (2) the strength of attraction to this point and (3) the noise or volatility added to the movement process in order to determine which measures were most responsive to such changes. In addition, we demonstrate how these measures can be applied using movement trajectories of breeding northern gannets (Morus bassanus) by performing trajectory clustering on a large ecological dataset. Simulations showed that DTW and Fréchet distance were most responsive to changes in movement parameters and were able to distinguish between all the different parameter combinations we trialled. In contrast, NND was the least sensitive measure trialled. When applied to our gannet dataset, the five similarity measures were highly correlated despite differences in their underlying calculation. Clustering of trajectories within and across individuals allowed us to easily visualise and compare patterns of space use over time across a large dataset. Trajectory clusters reflected the bearing on which birds departed the colony and highlighted the use of well-known bathymetric features. As both the volume of movement data and the need to quantify similarity amongst animal trajectories grow, the measures described here and the bridge they provide to other fields of research will become increasingly useful in ecology

Visual analytics of delays and interaction in movement data

Maximilian Konzack, Tim Ophelders, Michel A. Westenberg and Kevin Buchin are supported by the Netherlands Organisation for Scientific Research (NWO) under grant no. 612.001.207 (Maximilian Konzack, Michel A. Westenberg and Kevin Buchin) and grant no. 639.023.208 (Tim Ophelders).The analysis of interaction between movement trajectories is of interest for various domains when movement of multiple objects is concerned. Interaction often includes a delayed response, making it difficult to detect interaction with current methods that compare movement at specific time intervals. We propose analyses and visualizations, on a local and global scale, of delayed movement responses, where an action is followed by a reaction over time, on trajectories recorded simultaneously. We developed a novel approach to compute the global delay in subquadratic time using a fast Fourier transform (FFT). Central to our local analysis of delays is the computation of a matching between the trajectories in a so-called delay space. It encodes the similarities between all pairs of points of the trajectories. In the visualization, the edges of the matching are bundled into patches, such that shape and color of a patch help to encode changes in an interaction pattern. To evaluate our approach experimentally, we have implemented it as a prototype visual analytics tool and have applied the tool on three bidimensional data sets. For this we used various measures to compute the delay space, including the directional distance, a new similarity measure, which captures more complex interactions by combining directional and spatial characteristics. We compare matchings of various methods computing similarity between trajectories. We also compare various procedures to compute the matching in the delay space, specifically the Fréchet distance, dynamic time warping (DTW), and edit distance (ED). Finally, we demonstrate how to validate the consistency of pairwise matchings by computing matchings between more than two trajectories.Publisher PDFPeer reviewe

Corridor Detection from Large GPS Trajectories Datasets

Given the widespread use of mobile devices that track their geographical location, it has become increasingly easy to acquire information related to users' trips in real time. This availability has triggered several studies based on user's position, such as the analysis of flows of people in cities, and also new applications, such as route recommendation systems. Given a dataset of geographical trajectories in an urbanmetropolitan area,we propose a algorithmto detect corridors. Corridors can be defined as geographical paths, with a minimum length, that are commonly traversed by a minimum number of different users. We propose an efficient strategy based on the Apriori algorithm to extract frequent trajectory patterns from the geo-spatial dataset. By discretizing the data and adapting the roles of itemsets and baskets of this algorithm to our context, we find the longest corridors formed by cells shared by a minimum number of trajectories. After that, we refine the results obtained with a subsequent filtering step, by using a Radius Neighbors Graph. To illustrate the algorithm, the GeoLife dataset is analyzed by following the proposed method. Our approach is relevant for transportation analytics because it is the base to detect lacking lines in public transportation systems and also to recommend to private users which route to take when moving from one part of the city to another on the basis of behavior of the users who provided their logs