Shunzhou Wan

According to our database, Shunzhou Wan authored at least 16 papers between 2004 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2023

Ensemble-Based Approaches Ensure Reliability and Reproducibility.

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

J. Chem. Inf. Model., November, 2023

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

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

J. Chem. Inf. Model., February, 2023

2022

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

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

J. Chem. Inf. Model., 2022

2021

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

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

CoRR, 2021

Scalable HPC & AI infrastructure for COVID-19 therapeutics.

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

Proceedings of the PASC '21: Platform for Advanced Scientific Computing Conference, 2021

IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads.

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

Proceedings of the ICPP 2021: 50th International Conference on Parallel Processing, Lemont, IL, USA, August 9, 2021

2020

Scalable HPC and AI Infrastructure for COVID-19 Therapeutics.

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

CoRR, 2020

2018

Rapid, concurrent and adaptive extreme scale binding free energy calculation.

Jumana Dakka, Kristof Farkas-Pall, Vivek Balasubramanian, Matteo Turilli, David W. Wright, Shunzhou Wan, Stefan J. Zasada, Peter V. Coveney, Shantenu Jha

CoRR, 2018

High-throughput binding affinity calculations at extreme scales.

Jumana Dakka, Matteo Turilli, David W. Wright, Stefan J. Zasada, Vivek Balasubramanian, Shunzhou Wan, Peter V. Coveney, Shantenu Jha

BMC Bioinform., 2018

Enabling Trade-offs Between Accuracy and Computational Cost: Adaptive Algorithms to Reduce Time to Clinical Insight.

Jumana Dakka, Kristof Farkas-Pall, Vivek Balasubramanian, Matteo Turilli, Shunzhou Wan, David W. Wright, Stefan J. Zasada, Peter V. Coveney, Shantenu Jha

Proceedings of the 18th IEEE/ACM International Symposium on Cluster, 2018

2017

Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation.

Shunzhou Wan, Agastya Bhati, Sarah Skerratt, Kiyoyuki Omoto, Veerabahu Shanmugasundaram, Sharan K. Bagal, Peter V. Coveney

J. Chem. Inf. Model., 2017

2015

Overview of XSEDE-PRACE collaborative projects in 2014.

Tabitha K. Samuel, Shunzhou Wan, Peter V. Coveney, Morris Riedel, M. Shahbaz Memon, Sandra Gesing, Nancy Wilkins-Diehr

Proceedings of the 2015 XSEDE Conference: Scientific Advancements Enabled by Enhanced Cyberinfrastructure, St. Louis, MO, USA, July 26, 2015

2012

Regulation of JAK2 Activation by Janus Homology 2: Evidence from Molecular Dynamics Simulations.

Shunzhou Wan, Peter V. Coveney

J. Chem. Inf. Model., 2012

2011

Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor.

Shunzhou Wan, Peter V. Coveney

J. Comput. Chem., 2011

2009

A comparative study of the COX-1 and COX-2 isozymes bound to lipid membranes.

Shunzhou Wan, Peter V. Coveney

J. Comput. Chem., 2009

2004

Large-scale molecular dynamics simulations of HLA-A*0201 complexed with a tumor-specific antigenic peptide: Can the α3 and β2m domains be neglected?

Shunzhou Wan, Peter V. Coveney, Darren R. Flower

J. Comput. Chem., 2004