3 papers
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
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…
q-bio.QM2024
Multi-Peptide: Multimodality Leveraged Language-Graph Learning of Peptide Properties
Srivathsan Badrinarayanan, Chakradhar Guntuboina, Parisa Mollaei +1
Peptides are essential in biological processes and therapeutics. In this study, we introduce Multi-Peptide, an innovative approach that combines transformer-based language models w…