2025
Enhancing MM/P(G)BSA Methods: Integration of Formulaic Entropy for Improved Binding Free Energy Calculations.
J. Comput. Chem., April, 2025

2024
Water Network-Augmented Two-State Model for Protein-Ligand Binding Affinity Prediction.
J. Chem. Inf. Model., 2024

Enhancing Generalizability in Protein-Ligand Binding Affinity Prediction with Multimodal Contrastive Learning.
J. Chem. Inf. Model., 2024

A Smart Strategy for Photoresponsive Molecules: Utilizing Generative Pre-trained Transformer and TDDFT Calculations in Drug Delivery.
Proceedings of the 46th Annual International Conference of the IEEE Engineering in Medicine and Biology Society, 2024

2023
Conformational Switch of the 250s Loop Enables the Efficient Transglycosylation in GH Family 77.
J. Chem. Inf. Model., October, 2023

Visible Light Positioning System Based on Quantum Well Diode.
Proceedings of the 23rd IEEE International Conference on Communication Technology, 2023

2022
Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules.
J. Chem. Inf. Model., 2022

2013
How water molecules modulate the hydration of CO<sub>2</sub> in water solution: Insight from the cluster-continuum model calculations.
J. Comput. Chem., 2013