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Biochemistry|December 7, 2007
Insights into a mutation-assisted lateral drug escape mechanism from the HIV-1 protease active siteS Kashif Sadiq, Shunzhou Wan, Peter V CoveneyJournal of Chemical Theory and Computation|December 29, 2018
Ensemble-Based Replica Exchange Alchemical Free Energy Methods: The Effect of Protein Mutations on Inhibitor BindingAgastya P Bhati, Shunzhou Wan, Peter V CoveneyPhilosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences|August 16, 2005
Peptide recognition by the T cell receptor: comparison of binding free energies from thermodynamic integration, Poisson-Boltzmann and linear interaction energy approximationsShunzhou Wan, Peter V Coveney, Darren R FlowerMolecular Cancer Therapeutics|August 7, 2012
Mechanism of drug efficacy within the EGF receptor revealed by microsecond molecular dynamics simulationShunzhou Wan, David W Wright, Peter V CoveneyMolecular Immunology|November 6, 2007
Toward an atomistic understanding of the immune synapse: large-scale molecular dynamics simulation of a membrane-embedded TCR-pMHC-CD4 complexShunzhou Wan, Darren R Flower, Peter V CoveneyJournal of Chemical Theory and Computation|October 20, 2023
Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy PredictionsShunzhou Wan, Agastya P Bhati, Peter V CoveneyJournal of Chemical Theory and Computation|July 19, 2021
Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics SimulationMaxime Vassaux, Shunzhou Wan, Wouter Edeling, et al.Frontiers in Immunology|July 26, 2017
The Role of Multiscale Protein Dynamics in Antigen Presentation and T Lymphocyte RecognitionR Charlotte Eccleston, Shunzhou Wan, Neil Dalchau, et al.Journal of Chemical Theory and Computation|May 24, 2022
Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and ReproducibilityAlexander D Wade, Agastya P Bhati, Shunzhou Wan, et al.Interface Focus|November 12, 2020
Rapid, accurate, precise and reproducible ligand-protein binding free energy predictionShunzhou Wan, Agastya P Bhati, Stefan J Zasada, et al.Pageof 18