Shunzhou Wan

University College London

United Kingdom

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Articles (17)

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2025

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2025

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2020

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2020

Collaborators (7)

Ehmke Pohl

University of Durham

UNITED KINGDOM

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Iain Greig

University of Aberdeen

UNITED KINGDOM

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Philip Fowler

Associate Professor

University of Oxford

UNITED KINGDOM

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Peter V. Coveney

University College London

UNITED KINGDOM

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Dario Alfe`

Professore di Fisica della Materia

ITALY

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Gerald Mathias

GERMANY

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Peter McCaffery

University of Aberdeen

UNITED KINGDOM

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Shunzhou Wan

Research Interests

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Articles (17)

Synthetic Retinoids for the Modulation of Genomic and Nongenomic Processes in Neurodegenerative Diseases

Rapid, accurate, and reproducible de novo prediction of resistance to antituberculars

Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations

Global ranking of the sensitivity of interaction potential contributions within classical molecular dynamics force fields

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

Ensemble-Based Approaches Ensure Reliability and Reproducibility

Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions

Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers

Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation

Uncertainty quantification in classical molecular dynamics

TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing

Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors

Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction

Collaborators (7)

Ehmke Pohl

Iain Greig

Philip Fowler

Peter V. Coveney

Dario Alfe`

Gerald Mathias

Peter McCaffery

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