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cs.CL2025
Protein Structure-Function Relationship: A Kernel-PCA Approach for Reaction Coordinate Identification
Parisa Mollaei, Amir Barati Farimani
In this study, we propose a Kernel-PCA model designed to capture structure-function relationships in a protein. This model also enables ranking of reaction coordinates according to…
q-bio.QM2025★ 1 cited
Characterizing the Conformational States of G Protein Coupled Receptors Generated with AlphaFold
Garima Chib, Parisa Mollaei, Amir Barati Farimani
G-Protein Coupled Receptors (GPCRs) are integral to numerous physiological processes and are the target of approximately one-third of FDA-approved therapeutics. Despite their signi…