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.BM2024
IDP-Bert: Predicting Properties of Intrinsically Disordered Proteins (IDP) Using Large Language Models
Parisa Mollaei, Danush Sadasivam, Chakradhar Guntuboina +1
Intrinsically Disordered Proteins (IDPs) constitute a large and structure-less class of proteins with significant functions. The existence of IDPs challenges the conventional notio…