Ömer Tayfuroğlu

Koç University — Turkey

Materials Science · Physical Sciences

7h-index185citations22works2.12yr avg
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Research Topics

Machine Learning in Materials Science(9), Metal-Organic Frameworks: Synthesis and Applications(8), Computational Drug Discovery Methods(5), Protein Structure and Dynamics(4), Thermal and Kinetic Analysis(3)

Publications22 total

Transforming MOF Modeling with Machine-Learned Potentials: Progress and Perspectives
Journal of Chemical Information and Modeling·2026
Data-Efficient Equivariant NNPs Enable DFT-Accurate Simulations and Implicit Solvation Free Energies
The Journal of Physical Chemistry B·2025Open Access
Data-Efficient Equivariant NNPs Enable DFT-Accurate Simulations and Solvation Free Energies
2025Open Access
Modeling CO2 adsorption in flexible MOFs with open metal sites via fragment-based neural network potentials
The Journal of Chemical Physics·2025· 5 cited
Modeling CO2 Adsorption in Flexible MOFs with Open Metal Sites via Fragment-Based Neural Network Potentials
2025· 1 citedOpen Access
Modeling Gas Adsorption and Mechanistic Insights into Flexibility in Isoreticular Metal–Organic Frameworks Using High-Dimensional Neural Network Potentials
Langmuir·2025· 9 citedOpen Access
DeepConf: Leveraging ANI-ML Potentials for Exploring Local Minima with Application to Bioactive Conformations
Journal of Chemical Information and Modeling·2025· 3 citedOpen Access
DeepConf: Leveraging ANI-ML Potentials for Exploring Local Minima with A Focus on Bioactive Conformations
2024Open Access
DeepConf: Leveraging ANI-ML Potentials for Exploring Local Minima with A Focus on Bioactive Conformations
2024Open Access
Entropic stabilization of a structurally tolerant phase: The ionic phase of lithium alanate
Research Square (Research Square)·2024Open Access
Benchmarking ANI potentials as a rescoring function and screening FDA drugs for SARS-CoV-2 Mpro
Journal of Computer-Aided Molecular Design·2024· 5 citedOpen Access
Modeling Gas Adsorption and Mechanistic Insights into Flexibility in Isoreticular Metal–Organic Frameworks using High-Dimensional Neural Network Potentials
2023· 2 citedOpen Access
Revisiting MMPBSA by Adoption of MC-Based Surface Area/Volume, ANI-ML Potentials, and Two-Valued Interior Dielectric Constant
The Journal of Physical Chemistry B·2023· 15 citedOpen Access
The performance of <scp>ANI‐ML</scp> potentials for ligand‐n(<scp>H<sub>2</sub>O</scp>) interaction energies and estimation of hydration free energies from end‐point <scp>MD</scp> simulations
Journal of Computational Chemistry·2022· 6 cited
Accurate Binding Free Energy Method from End-State MD Simulations
Journal of Chemical Information and Modeling·2022· 50 citedOpen Access
An accurate binding free energy method from endstate MD simulations
Zenodo (CERN European Organization for Nuclear Research)·2022Open Access
A neural network potential for the IRMOF series and its application for thermal and mechanical behaviors
Physical Chemistry Chemical Physics·2022· 22 cited
Development and Application of a Single Neural Network Potential for IRMOF-n (n=1,4,6,7,10)
2021Open Access
An Accurate Free Energy Method for Solvation of Organic Compounds and Binding to Proteins
2020Open Access
In Silico Investigation into H<sub>2</sub> Uptake in MOFs: Combined Text/Data Mining and Structural Calculations
Langmuir·2019· 9 cited
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Frequent Co-authors

Abdulkadır Kocak(16), Müslüm Yıldız(5), Yunus Zorlu(5), İrem Nur Zengin(4), Mehmet Serdar Koca(4), Ebru Akkus(3), Göknur Yaşa Atmaca(2), Alı Erdoğmuş(2), Seda Keskın(2), Esma Mutlu(2), Sèlonou Gautier Kankinou(2), Fatma Aytan Kılıçarslan(1), Mütesir Temel(1), Marco Krummenacher(1), Jonas A. Finkler(1), Hannes Huber(1), Stefan Goedecker(1), Lee-Wright Pearson(1), Seda Keskin(1)