arXiv subjects

Xuhang Dai

Publications and source records attributed to Xuhang Dai.

2 recordsLinked to original sources

arXiv2026

VARIANT: Web Server for Decoding and Analyzing Viral Mutations at Genome and Protein Levels

A comprehensive analysis of viral mutations is essential for understanding viral evolution, disease epidemiology, diagnosis, drug resistance, etc. However, challenges remain in capturing complex mutation patterns and supporting diverse viral families with varying genome architectures. To address these needs, we present VARIANT, an web server for mutational analysis of RNA viral genomes and associated viral products across both single- and multi-segment virus genomes. The server takes as input a viral reference genome, a reference protein sequence, and/or multiple sequence alignment, and automatically provides full annotation of mutation types, including standard categories such as point mutations (missense, silent, and nonsense), insertions, deletions, or frameshift events in both coding and non-coding regions. In addition, VARIANT detects three biologically significant mutation patterns that are overlooked by conventional software/packages: ``row mutations'' (consecutive substitutions within a window of 3 nts), ``hot mutations'' (two non-consecutive substitutions within a window of 3 nts), and potential programmed ribosomal frameshifting (PRF) regions. The server currently contains automatic analysis of major viral pathogens, including SARS-CoV-2, HIV-1, Influenza H3N2, Ebola virus, and Chikungunya virus. It also allows users to analyze customized viruses. Users can track VARIANT analysis progress in real time, visualize mutation distributions, and download structured results in ZIP format. VARIANT also incorporates dual graph topology analysis to classify frameshifting element structures from dot-bracket notation input. This feature enables systematic comparison of RNA secondary structure motifs across viral families by mapping structures to a comprehensive library of dual graph topologies. The web server is freely available at https://variant.up.railway.app.

q-bio.QM↗

arXiv2025

OTMol: Robust Molecular Structure Comparison via Optimal Transport

Root-mean-square deviation (RMSD) is widely used to assess structural similarity in systems ranging from flexible ligand conformers to complex molecular cluster configurations. Despite its wide utility, RMSD calculation is often challenged by inconsistent atom ordering, indistinguishable configurations in molecular clusters, and potential chirality inversion during alignment. These issues highlight the necessity of accurate atom-to-atom correspondence as a prerequisite for meaningful alignment. Traditional approaches often rely on heuristic cost matrices combined with the Hungarian algorithm, yet these methods underutilize the rich intra-molecular structural information and may fail to generalize across chemically diverse systems. In this work, we introduce OTMol, a method that formulates the molecular alignment task as a fused supervised Gromov-Wasserstein (fsGW) optimal transport problem. By leveraging the intrinsic geometric and topological relationships within each molecule, OTMol eliminates the need for manually defined cost functions and enables a principled, data-driven matching strategy. Importantly, OTMol preserves key chemical features such as molecular chirality and bond connectivity consistency. We evaluate OTMol across a wide range of molecular systems, including Adenosine triphosphate, Imatinib, lipids, small peptides, and water clusters, and demonstrate that it consistently achieves low RMSD values while preserving computational efficiency. Importantly, OTMol maintains molecular integrity by enforcing one-to-one mappings between entire molecules, thereby avoiding erroneous many-to-one alignments that often arise in comparing molecular clusters. Our results underscore the utility of optimal transport theory for molecular alignment and offer a generalizable framework applicable to structural comparison tasks in cheminformatics, molecular modeling, and related disciplines.

q-bio.BM↗