Shunzhou Wan

发表

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

Peter V. Coveney, Shunzhou Wan, P. Coveney, 2012, J. Chem. Inf. Model..

Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration.

Peter V Coveney, Shunzhou Wan, Agastya P Bhati, 2017, Journal of chemical theory and computation.

Towards Personalised Drug Ranking in Clinical Decision Support

Peter V. Coveney, Stefan J. Zasada, David W. Wright, 2012 .

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

Peter V. Coveney, Stefan J. Zasada, Shunzhou Wan, 2020, Interface Focus.

Overview of XSEDE-PRACE collaborative projects in 2014

Nancy Wilkins-Diehr, Sandra Gesing, Morris Riedel, 2015, XSEDE.

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

Peter V. Coveney, Agastya Bhati, Kiyoyuki Omoto, 2017, J. Chem. Inf. Model..

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

Ian T. Foster, Shantenu Jha, Yadu N. Babuji, 2020, ICPP.

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

Peter V. Coveney, Shunzhou Wan, P. Coveney, 2011, J. Comput. Chem..

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, Darren R Flower, Peter Coveney, 2004, J. Comput. Chem..

Ensemble molecular dynamics simulations of HIV-1 protease with the inhibitor saquinavir: insights into the molecular basis of drug resistance caused by the G48V and L90M mutations

Peter V. Coveney, Shunzhou Wan, Sk Sadiq, 2006 .

Computational Chemistry, Informatics, and the Discovery of Vaccines

Channa K. Hattotuwagama, Pingping Guan, Matthew N. Davies, 2005 .

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

Matteo Turilli, Peter V. Coveney, Stefan J. Zasada, 2018, 2018 18th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGRID).

T-cell epitope prediction and immune complex simulation using molecular dynamics: state of the art and persisting challenges

Peter V Coveney, Shunzhou Wan, Matthew N Davies, 2010, Immunome research.

Scalable HPC and AI Infrastructure for COVID-19 Therapeutics pdf

Rick Stevens, Shantenu Jha, Arvind Ramanathan, 2020, ArXiv.

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

Peter V. Coveney, Shunzhou Wan, P. Coveney, 2009, J. Comput. Chem..

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

Matteo Turilli, Peter V. Coveney, Stefan J. Zasada, 2018, ArXiv.

High-throughput binding affinity calculations at extreme scales

Shantenu Jha, Matteo Turilli, Peter V. Coveney, 2018, BMC Bioinformatics.

Uncertainty Quantification in Alchemical Free Energy Methods

Peter V Coveney, Shunzhou Wan, Yuan Hu, 2018, Journal of chemical theory and computation.

Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study

Peter V Coveney, Shunzhou Wan, Agastya P Bhati, 2016, Journal of chemical theory and computation.

Molecular dynamics simulations: bring biomolecular structures alive on a computer.

Peter V Coveney, Shunzhou Wan, Darren R Flower, 2007, Methods in molecular biology.

Scalable HPC & AI infrastructure for COVID-19 therapeutics

Shantenu Jha, Matteo Turilli, Hyungro Lee, 2021, PASC.

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

Fangfang Xia, Sauro Succi, Shantenu Jha, 2021, ArXiv.

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

Agastya Bhati, Shunzhou Wan, Peter Coveney, 2021, Molecular systems design & engineering.

Clinically Oriented Translational Cancer Multilevel Modeling: The ContraCancrum Project

Roland Opfer, Steffen Renisch, Enjie Liu, 2009 .

The Role of Multiscale Protein Dynamics in Antigen Presentation and T Lymphocyte Recognition

Peter V. Coveney, Neil Dalchau, Shunzhou Wan, 2017, Front. Immunol..

Peptide recognition by the T cell receptor: comparison of binding free energies from thermodynamic integration, Poisson–Boltzmann and linear interaction energy approximations

Peter V Coveney, Shunzhou Wan, Darren R Flower, 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Rapid, Precise, and Reproducible Prediction of Peptide-MHC Binding Affinities from Molecular Dynamics That Correlate Well with Experiment.

Charlotte M. Deane, Bernhard Knapp, Peter V. Coveney, 2015, Journal of chemical theory and computation.

Insights into a mutation-assisted lateral drug escape mechanism from the HIV-1 protease active site.

Peter V Coveney, Shunzhou Wan, S Kashif Sadiq, 2007, Biochemistry.

On the calculation of equilibrium thermodynamic properties from molecular dynamics.

Peter V Coveney, Shunzhou Wan, P. Coveney, 2016, Physical chemistry chemical physics : PCCP.

Rapid and accurate ranking of binding affinities of epidermal growth factor receptor sequences with selected lung cancer drugs

Peter V Coveney, Shunzhou Wan, P. Coveney, 2011, Journal of The Royal Society Interface.

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

Peter V. Coveney, Maciej Malawski, David W. Wright, 2020, Interface Focus.

Calculation of the aqueous solvation energy and entropy, as well as free energy, of simple polar solutes.

Shunzhou Wan, Martin Karplus, Roland H Stote, 2004, The Journal of chemical physics.