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Computation of Protein–Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima Algorithm

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Accurate protein-ligand binding free energy estimation using QM/MM on multi-conformers predicted from classical mining minima

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Assigning confidence to molecular property prediction

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Alchemical Free Energy Calculations on Membrane-Associated Proteins

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Assessment of host–guest molecular encapsulation of eugenol using β-cyclodextrin

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Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

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Turning high-throughput structural biology into predictive inhibitor design

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Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches

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TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal

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MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules

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Assessment of Binding Affinity via Alchemical Free-Energy Calculations

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Konnektor: A Framework for Using Graph Theory to Plan Networks for Free Energy Calculations

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Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases

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Estimating the ligand‐binding affinity via λ‐dependent umbrella sampling simulations

Son Tung Ngo

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Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case

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To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough

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The Perturbed Free‐Energy Landscape: Linking Ligand Binding to Biomolecular Folding

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ChemBioChem, 2021, 22, 1499
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Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

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J. Chem. Inf. Model., 2020, 60, 5457
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