Research

This research focuses on the dynamic behavior of G protein-coupled receptors (GPCRs), which play critical roles in cell signaling and are major drug targets. Using enhanced sampling molecular dynamics and multiscale simulations, it investigates how ligand binding, receptor activation, and G protein interactions contribute to signaling specificity and disease-relevant mechanisms, particularly in cardiovascular and hormone-related systems. By bridging molecular biophysics with systems-level modeling, this work aims to uncover the structural basis of GPCR function and dysfunction, providing insights that support the development of more effective and personalized therapeutics. 

This research integrates structure-based drug design and molecular simulations to advance small molecule discovery targeting G protein-coupled receptors (GPCRs), a key class of membrane proteins involved in numerous physiological processes and diseases. By leveraging high-resolution structural data and enhanced sampling techniques, it aims to characterize how small molecules interact with GPCRs, modulate receptor conformations, and influence downstream signaling. The goal is to uncover detailed mechanisms of drug action and selectivity, enabling the rational design of novel therapeutics with improved efficacy and reduced side effects. This work contributes to a deeper understanding of receptor-ligand dynamics and supports the development of precision medicines for GPCR-related diseases. 

This research focuses on the design and optimization of peptide therapeutics with broad applications in pain management, antibiotic development, and antiviral treatment. By combining molecular modeling, artificial intelligence (AI) algorithms, and structural information, it aims to identify and refine peptide candidates with high specificity, stability, and bioactivity. The approach integrates sequence-based learning with structure-based prediction to uncover key features governing peptide-target interactions and therapeutic efficacy. Through iterative design and validation, this work seeks to accelerate the discovery of next-generation peptide drugs that are both effective and adaptable across a wide range of disease targets.