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ORCIDShunzhou Wan
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Journal Articles
- 2023
[j9]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. J. Chem. Inf. Model. 63(3): 718-724 (2023)- [j8]Shunzhou Wan, Agastya P. Bhati, Alexander D. Wade, Peter V. Coveney:
Ensemble-Based Approaches Ensure Reliability and Reproducibility. J. Chem. Inf. Model. 63(22): 6959-6963 (2023) - 2022
- [j7]Shunzhou Wan, Agastya P. Bhati, David W. Wright, Ian D. Wall, Alan P. Graves, Darren V. S. Green, Peter V. Coveney:
Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors. J. Chem. Inf. Model. 62(10): 2561-2570 (2022) - 2018
- [j6]Jumana Dakka, Matteo Turilli, David W. Wright, Stefan J. Zasada, Vivek Balasubramanian, Shunzhou Wan, Peter V. Coveney, Shantenu Jha:
High-throughput binding affinity calculations at extreme scales. BMC Bioinform. 19-S(18): 33-45 (2018) - 2017
- [j5]Shunzhou Wan, Agastya Bhati, Sarah Skerratt, Kiyoyuki Omoto, Veerabahu Shanmugasundaram, Sharan K. Bagal, Peter V. Coveney:
Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation. J. Chem. Inf. Model. 57(4): 897-909 (2017) - 2012
- [j4]Shunzhou Wan, Peter V. Coveney:
Regulation of JAK2 Activation by Janus Homology 2: Evidence from Molecular Dynamics Simulations. J. Chem. Inf. Model. 52(11): 2992-3000 (2012) - 2011
- [j3]Shunzhou Wan, Peter V. Coveney:
Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor. J. Comput. Chem. 32(13): 2843-2852 (2011) - 2009
- [j2]Shunzhou Wan, Peter V. Coveney:
A comparative study of the COX-1 and COX-2 isozymes bound to lipid membranes. J. Comput. Chem. 30(7): 1038-1050 (2009) - 2004
- [j1]Shunzhou Wan, Peter V. Coveney, Darren R. Flower:
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. 25(15): 1803-1813 (2004)
Conference and Workshop Papers
- 2021
- [c4]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:
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads. ICPP 2021: 40:1-40:12 - [c3]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:
Scalable HPC & AI infrastructure for COVID-19 therapeutics. PASC 2021: 2:1-2:13 - 2018
- [c2]Jumana Dakka, Kristof Farkas-Pall, Vivek Balasubramanian, Matteo Turilli, Shunzhou Wan, David W. Wright, Stefan J. Zasada, Peter V. Coveney, Shantenu Jha:
Enabling Trade-offs Between Accuracy and Computational Cost: Adaptive Algorithms to Reduce Time to Clinical Insight. CCGrid 2018: 572-577 - 2015
- [c1]Tabitha K. Samuel, Shunzhou Wan, Peter V. Coveney, Morris Riedel, M. Shahbaz Memon, Sandra Gesing, Nancy Wilkins-Diehr:
Overview of XSEDE-PRACE collaborative projects in 2014. XSEDE 2015: 24:1-24:8
Informal and Other Publications
- 2021
- [i5]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:
Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers. CoRR abs/2103.02843 (2021) - 2020
- [i4]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:
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads. CoRR abs/2010.06574 (2020) - [i3]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:
Scalable HPC and AI Infrastructure for COVID-19 Therapeutics. CoRR abs/2010.10517 (2020) - 2018
- [i2]Jumana Dakka, Kristof Farkas-Pall, Vivek Balasubramanian, Matteo Turilli, David W. Wright, Shunzhou Wan, Stefan J. Zasada, Peter V. Coveney, Shantenu Jha:
Rapid, concurrent and adaptive extreme scale binding free energy calculation. CoRR abs/1801.01174 (2018) - 2017
- [i1]Jumana Dakka, Matteo Turilli, David W. Wright, Stefan J. Zasada, Vivek Balasubramanian, Shunzhou Wan, Peter V. Coveney, Shantenu Jha:
High-throughput Binding Affinity Calculations at Extreme Scales. CoRR abs/1712.09168 (2017)
Coauthor Index
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