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Torrillo, P.

Publications and source records attributed to Torrillo, P..

3 recordsLinked to original sources

High-accuracy SNV calling for bacterial isolates using deep learning with AccuSNV

Accurate detection of mutations within bacterial species is critical for fundamental studies of microbial evolution, reconstructing transmission events, and identifying antimicrobial resistance mutations. While many tools have been developed to identify single nucleotide variants (SNVs) from whole-genome sequencing, they often suffer from high false positive rates due to the complexity of bacterial genomes and the need for different filtering cutoffs across sample types and sequencing depths. As datasets increase in size, the manual filtering required for high accuracy presents a significant obstacle. Here, we present AccuSNV, a novel deep learning-based tool for high-precision and automated bacterial SNV calling. Unlike traditional methods that process one sample at a time, AccuSNV leverages a convolutional neural network (CNN) that integrates alignment information across multiple samples, enhancing precision through learned across-sample patterns. We evaluated AccuSNV against seven popular SNV calling tools using simulated data from six bacterial species with varied sequencing depths, numbers of isolates, mutations, and divergence levels. To further validate its real-world utility, we tested AccuSNV on multiple curated bacterial datasets containing reported SNVs. In both simulated and real-world scenarios, AccuSNV consistently achieved the best performance. Moreover, AccuSNV provides comprehensive user-friendly downstream analysis modules and outputs, including mutation annotation information, phylogenetic inference, dN/dS calculations, and optional manual filtering. Together with the automated deep learning-based calling, these features make AccuSNV broadly accessible to users with different levels of computational expertise.

bioinformatics↗

Mechanical causes and implications of repetitive DNA motifs

Experimental research suggests that local patterns in DNA sequences can result in stiffer or more curved structures, potentially impacting chromatin formation, transcription regulation, and other processes. However, the effect of sequence variation on DNA geometry and mechanics remains relatively underexplored. Using rigid base pair models to aid rapid computation, we investigated the sample space of 100 bp DNA sequences to identify mechanical extrema based on metrics such as static persistence length, global bend, or angular deviation. Our results show that repetitive DNA motifs are overrepresented in these extrema. We identified specific extremal motifs and demonstrated that their geometric and mechanical properties significantly differ from standard DNA through hierarchical clustering. We provide a mathematical argument supporting the presence of DNA repeats in extremizing sequences. Finally, we find that repetitive DNA motifs with extreme mechanical properties are prevalent in genetic databases and hypothesize that their unique mechanical properties could contribute to this abundance.

biophysics↗

WESTPA 2.0: High-performance upgrades for weighted ensemble simulations and analysis of longer-timescale applications

The weighted ensemble (WE) family of methods is one of several statistical-mechanics based path sampling strategies that can provide estimates of key observables (rate constants, pathways) using a fraction of the time required by direct simulation methods such as molecular dynamics or discrete-state stochastic algorithms. WE methods oversee numerous parallel trajectories using intermittent overhead operations at fixed time intervals, enabling facile interoperability with any dynamics engine. Here, we report on major upgrades to the WESTPA software package, an open-source, high-performance framework that implements both basic and recently developed WE methods. These upgrades offer substantial improvements over traditional WE. Key features of the new WESTPA 2.0 software enhance efficiency and ease of use: an adaptive binning scheme for more efficient surmounting of large free energy barriers, streamlined handling of large simulation datasets, exponentially improved analysis of kinetics, and developer-friendly tools for creating new WE methods, including a Python API and resampler module for implementing both binned and "binless" WE strategies. Table of Contents/Abstract ImageFor the manuscript "WESTPA 2.0: High-performance upgrades for weighted ensemble simulations and analysis of longer-timescale applications" by Russo et al. O_FIG O_LINKSMALLFIG WIDTH=200 HEIGHT=108 SRC="FIGDIR/small/471280v2_ufig1.gif" ALT="Figure 1"> View larger version (31K): org.highwire.dtl.DTLVardef@575710org.highwire.dtl.DTLVardef@151c3dorg.highwire.dtl.DTLVardef@1f0f525org.highwire.dtl.DTLVardef@6e5956_HPS_FORMAT_FIGEXP M_FIG C_FIG

biophysics↗