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QEBSS: Quality Evaluation Based Simulation Selection for analysis of conformational ensembles and dynamics of multidomain proteins

By Amanda Sandelin and others
Abstract Multi-domain proteins, comprising both folded and intrinsically disordered regions, play pivotal roles in various biological processes, yet characterizing their conformational ensembles and dynamics presents significant challenges. Here we introduce the Quality Evaluation Based Simulation Selection (QEBSS) protocol to address this challenge by systematically selecting ensembles from molecular dynamics (MD)... Show more
May 6, 2024
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QEBSS: Quality Evaluation Based Simulation Selection for analysis of conformational ensembles and dynamics of multidomain proteins
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