PSA‐GUI: A Windows‐Based Graphical User Interface for the Projected Superposition Approximation Collision Cross‐Section Calculation

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.