Shunzhou Wan

19 papers B 2Journal 15Unranked 2
YearRankTypeTitle / Venue / Authors
2026 J jnl
On the Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction.
CoRR
Shunzhou Wan, Xibei Zhang, Xiao Xue, Peter V. Coveney
2023 J jnl
Ensemble-Based Approaches Ensure Reliability and Reproducibility.
J. Chem. Inf. Model.
Shunzhou Wan, Agastya P. Bhati, Alexander D. Wade, Peter V. Coveney
2023 J jnl
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal.
J. Chem. Inf. Model.
Mateusz K. Bieniek, Alexander D. Wade, Agastya P. Bhati, Shunzhou Wan, Peter V. Coveney
2022 J jnl
Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors.
J. Chem. Inf. Model.
Shunzhou Wan, Agastya P. Bhati, David W. Wright, Ian D. Wall, Alan P. Graves, Darren V. S. Green, Peter V. Coveney
2021 B conf
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads.
ICPP
Aymen Al Saadi, Dario Alfè, Yadu N. Babuji, Agastya Bhati, Ben Blaiszik, Alexander Brace, Thomas S. Brettin, Kyle Chard, Ryan Chard, Austin Clyde, Peter V. Coveney, Ian T. Foster, Tom Gibbs, Shantenu Jha, Kristopher Keipert, Dieter Kranzlmüller, Thorsten Kurth, Hyungro Lee, Zhuozhao Li, Heng Ma, Gerald Mathias, André Merzky, Alexander Partin, Arvind Ramanathan, Ashka Shah, Abraham C. Stern, Rick Stevens, Li Tan, Mikhail Titov, Anda Trifan, Aristeidis Tsaris, Matteo Turilli, Huub J. J. Van Dam, Shunzhou Wan, David Wifling, Junqi Yin
2021 J jnl
Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers.
CoRR
Agastya P. Bhati, Shunzhou Wan, Dario Alfè, Austin R. Clyde, Mathis Bode, Li Tan, Mikhail Titov, André 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
2021 — conf
Scalable HPC & AI infrastructure for COVID-19 therapeutics.
PASC
Hyungro Lee, André Merzky, Li Tan, Mikhail Titov, Matteo Turilli, Dario Alfè, Agastya Bhati, Alex Brace, Austin Clyde, Peter V. Coveney, Heng Ma, Arvind Ramanathan, Rick Stevens, Anda Trifan, Hubertus Van Dam, Shunzhou Wan, Sean R. Wilkinson, Shantenu Jha
2020 J jnl
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads.
CoRR
Aymen Al Saadi, Dario Alfè, Yadu N. Babuji, Agastya Bhati, Ben Blaiszik, Thomas S. Brettin, Kyle Chard, Ryan Chard, Peter V. Coveney, Anda Trifan, Alex Brace, Austin Clyde, Ian T. Foster, Tom Gibbs, Shantenu Jha, Kristopher Keipert, Thorsten Kurth, Dieter Kranzlmüller, Hyungro Lee, Zhuozhao Li, Heng Ma, André Merzky, Gerald Mathias, Alexander Partin, Junqi Yin, Arvind Ramanathan, Ashka Shah, Abraham C. Stern, Rick Stevens, Li Tan, Mikhail Titov, Aristeidis Tsaris, Matteo Turilli, Huub J. J. Van Dam, Shunzhou Wan, David Wifling
2020 J jnl
Scalable HPC and AI Infrastructure for COVID-19 Therapeutics.
CoRR
Hyungro Lee, André Merzky, Li Tan, Mikhail Titov, Matteo Turilli, Dario Alfè, Agastya Bhati, Alex Brace, Austin Clyde, Peter V. Coveney, Heng Ma, Arvind Ramanathan, Rick Stevens, Anda Trifan, Hubertus Van Dam, Shunzhou Wan, Sean R. Wilkinson, Shantenu Jha
2018 B conf
Enabling Trade-offs Between Accuracy and Computational Cost: Adaptive Algorithms to Reduce Time to Clinical Insight.
CCGrid
Jumana Dakka, Kristof Farkas-Pall, Vivek Balasubramanian, Matteo Turilli, Shunzhou Wan, David W. Wright, Stefan J. Zasada, Peter V. Coveney, Shantenu Jha
2018 J jnl
High-throughput binding affinity calculations at extreme scales.
BMC Bioinform.
Jumana Dakka, Matteo Turilli, David W. Wright, Stefan J. Zasada, Vivek Balasubramanian, Shunzhou Wan, Peter V. Coveney, Shantenu Jha
2018 J jnl
Rapid, concurrent and adaptive extreme scale binding free energy calculation.
CoRR
Jumana Dakka, Kristof Farkas-Pall, Vivek Balasubramanian, Matteo Turilli, David W. Wright, Shunzhou Wan, Stefan J. Zasada, Peter V. Coveney, Shantenu Jha
2017 J jnl
Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation.
J. Chem. Inf. Model.
Shunzhou Wan, Agastya Bhati, Sarah Skerratt, Kiyoyuki Omoto, Veerabahu Shanmugasundaram, Sharan K. Bagal, Peter V. Coveney
2017 J jnl
High-throughput Binding Affinity Calculations at Extreme Scales.
CoRR
Jumana Dakka, Matteo Turilli, David W. Wright, Stefan J. Zasada, Vivek Balasubramanian, Shunzhou Wan, Peter V. Coveney, Shantenu Jha
2015 — conf
Overview of XSEDE-PRACE collaborative projects in 2014.
XSEDE
Tabitha K. Samuel, Shunzhou Wan, Peter V. Coveney, Morris Riedel, M. Shahbaz Memon, Sandra Gesing, Nancy Wilkins-Diehr
2012 J jnl
Regulation of JAK2 Activation by Janus Homology 2: Evidence from Molecular Dynamics Simulations.
J. Chem. Inf. Model.
Shunzhou Wan, Peter V. Coveney
2011 J jnl
Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor.
J. Comput. Chem.
Shunzhou Wan, Peter V. Coveney
2009 J jnl
A comparative study of the COX-1 and COX-2 isozymes bound to lipid membranes.
J. Comput. Chem.
Shunzhou Wan, Peter V. Coveney
2004 J jnl
Large-scale molecular dynamics simulations of HLA-A*0201 complexed with a tumor-specific antigenic peptide: Can the α3 and β2m domains be neglected?
J. Comput. Chem.
Shunzhou Wan, Peter V. Coveney, Darren R. Flower