Shunzhou Wan

22PUBLICATIONS
22CO-AUTHORS
Biomolecular modelling and designMedical bacteriologyBiologically active moleculesStatistical mechanics in chemistrySatisfiability and optimisation
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Publications (22)

|Aug 11, 2026
Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction.

|Sep 22, 2025
Rapid, accurate, and reproducible de novo prediction of resistance to antituberculars.

Xibei Zhang, Shunzhou Wan, Agastya P Bhati

|Jun 16, 2025
Synthetic Retinoids for the Modulation of Genomic and Nongenomic Processes in Neurodegenerative Diseases.

Abbey M Butler, David R Chisholm, Charles W E Tomlinson

|Dec 16, 2024
Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations.

Agastya P Bhati, Shunzhou Wan, Peter V Coveney

|Sep 03, 2024
Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations.

Hannes H Loeffler, Shunzhou Wan, Marco Klähn

|Nov 15, 2023
Ensemble-Based Approaches Ensure Reliability and Reproducibility.

Shunzhou Wan, Agastya P Bhati, Alexander D Wade

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Frequent Collaborators

22 joint publications

Peter V Coveney

6 joint publications

Agastya P Bhati

5 joint publications

David W Wright

3 joint publications

Herman van Vlijmen