{"title":"PSA-GUI: A Windows-Based Graphical User Interface for the Projected Superposition Approximation Collision Cross-Section Calculation","authors":"Farhad Zahedi, Christian Bleiholder","doi":"10.1002/jms.70116","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>The structural analysis of biological molecules from ion mobility/mass spectrometry (IM/MS) experiments requires the comparison of measured collision cross-sections with theoretical models. The key step for this purpose is the calculation of collision cross-section for the theoretical models. Multiple methodologies have been established, including the projected superposition approximation (PSA) method. In this study, we introduce PSA-GUI, a cross-platform scientific-software implementation of the established PSA method that uses the Windows Subsystem for Linux (WSL) to enable execution on Windows systems. PSA-GUI integrates PSA parameter control, automated PDB and XYZ file handling, multimodel conformer extraction, resource-aware batch execution, and real-time job monitoring into a workflow for individual structures and conformational ensembles, thereby facilitating its use in structural-biology applications.</p>\n </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 10","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Mass Spectrometry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/jms.70116","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
引用次数: 0
Abstract
The structural analysis of biological molecules from ion mobility/mass spectrometry (IM/MS) experiments requires the comparison of measured collision cross-sections with theoretical models. The key step for this purpose is the calculation of collision cross-section for the theoretical models. Multiple methodologies have been established, including the projected superposition approximation (PSA) method. In this study, we introduce PSA-GUI, a cross-platform scientific-software implementation of the established PSA method that uses the Windows Subsystem for Linux (WSL) to enable execution on Windows systems. PSA-GUI integrates PSA parameter control, automated PDB and XYZ file handling, multimodel conformer extraction, resource-aware batch execution, and real-time job monitoring into a workflow for individual structures and conformational ensembles, thereby facilitating its use in structural-biology applications.
期刊介绍：
The Journal of Mass Spectrometry publishes papers on a broad range of topics of interest to scientists working in both fundamental and applied areas involving the study of gaseous ions.
The aim of JMS is to serve the scientific community with information provided and arranged to help senior investigators to better stay abreast of new discoveries and studies in their own field, to make them aware of events and developments in associated fields, and to provide students and newcomers the basic tools with which to learn fundamental and applied aspects of mass spectrometry.
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