Shunzhou Wan

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 22

Top Topics

Urinary Incontinence

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

Journal of chemical information and modeling

Interface focus

Advanced theory and simulations

This page only lists publications with an associated author ORCID identifier.

Publications

Hannes H Loeffler, Shunzhou Wan, Marco Klähn, Agastya P Bhati, Peter V Coveney
Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations. Journal of chemical theory and computation (2024)
Mateusz K Bieniek, Alexander D Wade, Agastya P Bhati, Shunzhou Wan, Peter V Coveney
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal. Journal of chemical information and modeling 63 (3) (2023)
Mateusz K Bieniek, Alexander D Wade, Agastya P Bhati, Shunzhou Wan, Peter V Coveney
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal. Journal of chemical information and modeling 63 (3) (2023)
Shunzhou Wan, Agastya P Bhati, Peter V Coveney
Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions. Journal of chemical theory and computation (2023)
Mateusz K Bieniek, Alexander D Wade, Agastya P Bhati, Shunzhou Wan, Peter V Coveney
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal. Journal of chemical information and modeling 63 (3) (2023)
Shunzhou Wan, Agastya P Bhati, Alexander D Wade, Peter V Coveney
Ensemble-Based Approaches Ensure Reliability and Reproducibility. Journal of chemical information and modeling (2023)
Mateusz K Bieniek, Alexander D Wade, Agastya P Bhati, Shunzhou Wan, Peter V Coveney
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal. Journal of chemical information and modeling (2023)
Mateusz K Bieniek, Alexander D Wade, Agastya P Bhati, Shunzhou Wan, Peter V Coveney
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal. Journal of chemical information and modeling 63 (3) (2023)
Alexander D Wade, Agastya P Bhati, Shunzhou Wan, Peter V Coveney
Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility. Journal of chemical theory and computation 18 (6) (2022)
Shunzhou Wan, Agastya P Bhati, David W Wright, Ian D Wall, Alan P Graves, Darren Green, Peter V Coveney
Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors. Journal of chemical information and modeling 62 (10) (2022)
Mateusz K Bieniek, Agastya P Bhati, Shunzhou Wan, Peter V Coveney
TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing. Journal of chemical theory and computation 17 (2) (2021)
Maxime Vassaux, Shunzhou Wan, Wouter Edeling, Peter V Coveney
Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation. Journal of chemical theory and computation 17 (8) (2021)
Agastya P Bhati, Shunzhou Wan, Dario Alfè, Austin R Clyde, Mathis Bode, Li Tan, Mikhail Titov, Andre Merzky, Matteo Turilli, Shantenu Jha, Roger R Highfield, Walter Rocchia, Nicola Scafuri, Sauro Succi, Dieter Kranzlmüller, Gerald Mathias, David Wifling, Yann Donon, Alberto Di Meglio, Sofia Vallecorsa, Heng Ma, Anda Trifan, Arvind Ramanathan, Tom Brettin, Alexander Partin, Fangfang Xia, Xiaotan Duan, Rick Stevens, Peter V Coveney
Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers. Interface focus 11 (6) (2021)
Shunzhou Wan, Agastya P Bhati, Alexander D Wade, Dario Alfè, Peter V Coveney
Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease. Molecular systems design & engineering 7 (2) (2021)
Shunzhou Wan, Andrew Potterton, Fouad S Husseini, David W Wright, Alexander Heifetz, Maciej Malawski, Andrea Townsend-Nicholson, Peter V Coveney
Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors. Interface focus 10 (6) (2020)
Shunzhou Wan, Agastya P Bhati, Stefan J Zasada, Peter V Coveney
Rapid, accurate, precise and reproducible ligand-protein binding free energy prediction. Interface focus 10 (6) (2020)
David W Wright, Fouad S Husseini, Shunzhou Wan, Christophe Meyer, Herman W T van Vlijmen, Gary John Tresadern, Peter V Coveney
Application of the ESMACS Binding Free Energy Protocol to a Multi-Binding Site Lactate Dehydogenase A Ligand Dataset. Advanced theory and simulations 3 (1) (2019)
Shunzhou Wan, Gary John Tresadern, Laura Perez Benito, Herman W T van Vlijmen, Peter V Coveney
Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica-Exchange. Advanced theory and simulations 3 (1) (2019)
Agastya P Bhati, Shunzhou Wan, Peter V Coveney
Ensemble-Based Replica Exchange Alchemical Free Energy Methods: The Effect of Protein Mutations on Inhibitor Binding. Journal of chemical theory and computation 15 (2) (2019)
David W Wright, Shunzhou Wan, Christophe Meyer, Herman W T van Vlijmen, Gary John Tresadern, Peter V Coveney
Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4. Scientific reports 9 (1) (2019)
Agastya P Bhati, Shunzhou Wan, Yuan Hu, Brad Sherborne, Peter V Coveney
Uncertainty Quantification in Alchemical Free Energy Methods. Journal of chemical theory and computation 14 (6) (2018)
Agastya P Bhati, Shunzhou Wan, David W Wright, Peter V Coveney
Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration. Journal of chemical theory and computation 13 (1) (2016)