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Shunzhou Wan

University College London

54

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

2022
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Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers.

2021 arXiv: Distributed, Parallel, and Cluster Computing
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The effect of protein mutations on drug binding suggests ensuing personalised drug selection.

2021 Scientific Reports
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IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads

2021 ICPP | International Conference on Parallel Processing
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Uncertainty quantification in classical molecular dynamics.

2021 Philosophical Transactions of the Royal Society A
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Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers

2021 Interface Focus
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Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation.

2021 Journal of Chemical Theory and Computation
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Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers

2021 arXiv: Distributed, Parallel, and Cluster Computing
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Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction

2020 Interface Focus
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Discovery of Novel Gene Variants in a Cohort of Qatari Breast Cancer Patients and Ensuing Personalised Drug Selection

2020
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