Shunzhou Wan - Publications, H-index & Citations

Shunzhou Wan

university college london

27H指数

132论文数

2.0K被引数

收录论文 42

发表时间

MRI evaluation of congenital vaginal malformations - a pictorial review 先天性阴道畸形MRI评估——图解综述

Clinical Radiology

IF1.9

2025-12-01

PREAI

Wong, K. W.; Wong, S. C.; Lo, P. H. W.; Wu, L. Y.; Yeung, P. H. P.; Chau, C. M.; Wong, T.; Wan, S. F. R.; Fung, T. M. M.

Extending quantum computing through subspace; embedding and classical molecular dynamics techniques 通过子空间扩展量子计算；嵌入和经典分子动力学技术

Digital Discovery

IF5.6

2025-11-10

OAAI

Thomas M. Bickley †; Angus Mingare †; Tim Weaving †; Michael Williams de la Bastida †; Shunzhou Wan; Martina Nibbi; Philipp Seitz; Alexis Ralli; Peter J. Love; Minh Chung; Mario Hernández Vera; Laura Schulz ‡; Peter V. Coveney

Rapid, accurate, and reproducible de novo prediction of resistance to antituberculars 快速、准确且可重复的对抗结核药物的耐药性从头预测

MSPHERE

IF3.1

2025-09-01

PREAI

Zhang, Xibei; Wan, Shunzhou; Bhati, Agastya P.; Fowler, Philip W.; Coveney, Peter V.

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-12-16

OAAI

Bhati, Agastya P.; Wan, Shunzhou; Coveney, Peter V.

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-09-03

OAAI

Loeffler, Hannes H.; Wan, Shunzhou; Klahn, Marco; Bhati, Agastya P.; Coveney, Peter V.

Global ranking of the sensitivity of interaction potential contributions within classical molecular dynamics force fields 经典分子动力学力场中相互作用势贡献的敏感性的全球排名

NPJ COMPUTATIONAL MATERIALS

IF11.9

2024-05-03

OAAI

Edeling, Wouter; Vassaux, Maxime; Yang, Yiming; Wan, Shunzhou; Guillas, Serge; Coveney, Peter V.

Ensemble-Based Approaches Ensure Reliability and Reproducibility

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-11-15

OAAI

Wan, Shunzhou; Bhati, Agastya P.; Wade, Alexander D.; Coveney, Peter V.

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-10-20

OAAI

Wan, Shunzhou; Bhati, Agastya P.; Coveney, Peter V.

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-01-31

OAAI

Bieniek, Mateusz K.; Wade, Alexander D.; Bhati, Agastya P.; Wan, Shunzhou; Coveney, Peter, V

The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

SCIENTIFIC REPORTS

IF3.9

2022-06-21

OAAI

Wan, Shunzhou; Bhati, Agastya P.; Wright, David W.; Wade, Alexander D.; Tresadern, Gary; van Vlijmen, Herman; Coveney, Peter, V

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-05-24

OAAI

Wade, Alexander D.; Bhati, Agastya P.; Wan, Shunzhou; Coveney, Peter, V

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2022-05-04

OAAI

Wan, Shunzhou; Bhati, Agastya P.; Wright, David W.; Wall, Ian D.; Graves, Alan P.; Green, Darren; Coveney, Peter, V

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

MOLECULAR SYSTEMS DESIGN & ENGINEERING

IF3.2

2022-01-01

OAAI

Wan, Shunzhou; Bhati, Agastya P.; Wade, Alexander D.; Alfe, Dario; Coveney, Peter V.

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

IF4

2021-10-12

OAAI

Bhati, Agastya P.; Wan, Shunzhou; Alfe, Dario; Clyde, Austin R.; Bode, Mathis; Tan, Li; Titov, Mikhail; Merzky, Andre; Turilli, Matteo; Jha, Shantenu; Highfield, Roger R.; Rocchia, Walter; Scafuri, Nicola; Succi, Sauro; Kranzlmueller, Dieter; Mathias, Gerald; Wifling, David; Donon, Yann; Di Meglio, Alberto; Vallecorsa, Sofia; Ma, Heng; Trifan, Anda; Ramanathan, Arvind; Brettin, Tom; Partin, Alexander; Xia, Fangfang; Duan, Xiaotan; Stevens, Rick; Coveney, Peter V.

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-07-19

OAAI

Vassaux, Maxime; Wan, Shunzhou; Edeling, Wouter; Coveney, Peter, V

The effect of protein mutations on drug binding suggests ensuing personalised drug selection

SCIENTIFIC REPORTS

IF3.9

2021-06-29

OAAI

Wan, Shunzhou; Kumar, Deepak; Ilyin, Valentin; Al Homsi, Ussama; Sher, Gulab; Knuth, Alexander; Coveney, Peter V.

Uncertainty quantification in classical molecular dynamics 经典分子动力学中的不确定性量化

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

IF3.7

2021-03-29

OAAI

Wan, Shunzhou; Sinclair, Robert C.; Coveney, Peter, V

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-01-25

OAAI

Bieniek, Mateusz K.; Bhati, Agastya P.; Wan, Shunzhou; Coveney, Peter, V

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

INTERFACE FOCUS

IF4

2020-10-16

OAAI

Wan, Shunzhou; Bhati, Agastya P.; Zasada, Stefan J.; Coveney, Peter, V

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

INTERFACE FOCUS

IF4

2020-10-16

OAAI

Wan, Shunzhou; Potterton, Andrew; Husseini, Fouad S.; Wright, David W.; Heifetz, Alexander; Malawski, Maciej; Townsend-Nicholson, Andrea; Coveney, Peter, V

研究方向