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Journal of Chemical Information and Modeling|January 31, 2023
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web PortalMateusz K Bieniek, Alexander D Wade, Agastya P Bhati, et al.Scientific Reports|April 14, 2019
Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4David W Wright, Shunzhou Wan, Christophe Meyer, et al.Immunome Research|November 12, 2010
T-cell epitope prediction and immune complex simulation using molecular dynamics: state of the art and persisting challengesDarren R Flower, Kanchan Phadwal, Isabel K Macdonald, et al.Scientific Reports|June 30, 2021
The effect of protein mutations on drug binding suggests ensuing personalised drug selectionShunzhou Wan, Deepak Kumar, Valentin Ilyin, et al.Biophysical Journal|March 12, 2013
Conformational effects on the pro-S hydrogen abstraction reaction in cyclooxygenase-1: an integrated QM/MM and MD studyChristo Z Christov, Alessio Lodola, Tatyana G Karabencheva-Christova, et al.Journal of Chemical Information and Modeling|March 21, 2017
Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and ComputationShunzhou Wan, Agastya P Bhati, Sarah Skerratt, et al.Advanced Theory and Simulations|September 23, 2021
Application of the ESMACS Binding Free Energy Protocol to a Multi-Binding Site Lactate Dehydogenase A Ligand DatasetDavid W Wright, Fouad Husseini, Shunzhou Wan, et al.Journal of Chemical Theory and Computation|December 23, 2016
Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational StudyShunzhou Wan, Agastya P Bhati, Stefan J Zasada, et al.BMC Bioinformatics|December 23, 2018
High-throughput binding affinity calculations at extreme scalesJumana Dakka, Matteo Turilli, David W Wright, et al.Scientific Reports|June 21, 2022
The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinaseShunzhou Wan, Agastya P Bhati, David W Wright, et al.Pageof 18