Accurate Binding Free Energy Method from End-State MD Simulations. - Ebru Akkus; Omer Tayfuroglu; Muslum Yildiz; Abdulkadir Kocak (J. Chem. Inf. Model., 2022)

The performance of ANI-ML potentials for ligand-n(H2O) interaction energies and estimation of hydration free energies from end-point MD simulations. - Mütesir Temel; Omer Tayfuroglu; Abdulkadir Kocak (J. Comput. Chem., 2023)

Benchmarking ANI potentials as a rescoring function and screening FDA drugs for SARS-CoV-2 Mpro. - Irem N. Zengin; M. Serdar Koca; Omer Tayfuroglu; Muslum Yildiz; Abdulkadir Kocak (J. Comput. Aided Mol. Des., 2024)

DeepConf: Leveraging ANI-ML Potentials for Exploring Local Minima with Application to Bioactive Conformations. - Omer Tayfuroglu; Irem N. Zengin; M. Serdar Koca; Abdulkadir Kocak (J. Chem. Inf. Model., 2025)

Transforming MOF Modeling with Machine-Learned Potentials: Progress and Perspectives. - Omer Tayfuroglu; Seda Keskin (J. Chem. Inf. Model., 2026)