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physics.bio-ph2025
Determining the Role of Electrostatics in the Making and Breaking of the Caprin1-ATP Nanocondensate
Maria Tsanai, Teresa Head-Gordon
We employ a multiscale computational approach to investigate the condensation process of the C-terminal low-complexity region of the Caprin1 protein as a function of increasing ATP…
physics.bio-ph2025
A Workflow to Create a High-Quality Protein-Ligand Binding Dataset for Training, Validation, and Prediction Tasks
Yingze Wang, Kunyang Sun, Jie Li +4
Development of scoring functions (SFs) used to predict protein-ligand binding energies requires high-quality 3D structures and binding assay data for training and testing their par…
physics.bio-ph2024
Biological Insights from Integrative Modeling of Intrinsically Disordered Protein Systems
Zi Hao Liu, Maria Tsanai, Oufan Zhang +2
Intrinsically disordered proteins and regions are increasingly appreciated for their abundance in the proteome and the many functional roles they play in the cell. In this short re…