| A comparative study of the COX‐1 and COX‐2 isozymes bound to lipid membranes S Wan, PV Coveney Journal of computational chemistry 30 (7), 1038-1050, 2009 | 12 | 2009 |
| A stochastic dynamics simulation study associated with hydration force and friction memory effect BZ Lu, CX Wang, WZ Chen, SZ Wan, YY Shi The Journal of Physical Chemistry B 104 (29), 6877-6883, 2000 | 17 | 2000 |
| Accuracy and precision of alchemical relative free energy predictions with and without replica‐exchange S Wan, G Tresadern, L Pérez‐Benito, H van Vlijmen, PV Coveney Advanced Theory and Simulations 3 (1), 1900195, 2020 | 38 | 2020 |
| Accurate, Precise and Reliable Binding Affinity Predictions for G Protein-Coupled Receptors FS Husseini, S Wan, DW Wright, A Potterton, A Heifetz, M Malawski, ... | | |
| Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility AD Wade, AP Bhati, S Wan, PV Coveney Journal of Chemical Theory and Computation 18 (6), 3972-3987, 2022 | 16 | 2022 |
| Analysis of friction kernels for n‐butane isomerization in water by the generalized Langevin equation SZ Wan, YW Xu, CX Wang, YY Shi The Journal of chemical physics 102 (12), 4976-4980, 1995 | 8 | 1995 |
| Application of ensemble based simulations and machine learning for the prediction of binding free energies and personalized drug selection S Wan, P Coveney ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4 DW Wright, S Wan, C Meyer, H Van Vlijmen, G Tresadern, PV Coveney Scientific reports 9 (1), 6017, 2019 | 25 | 2019 |
| Application of the ESMACS Binding Free Energy Protocol to a Highly Varied Ligand Dataset: Lactate Dehydogenase A D Wright, F Husseini, S Wan, C Meyer, H Van Vlijmen, G Tresadern, ... | | 2019 |
| Application of the ESMACS Binding Free Energy Protocol to a Multi‐Binding Site Lactate Dehydogenase A Ligand Dataset DW Wright, F Husseini, S Wan, C Meyer, H van Vlijmen, G Tresadern, ... Advanced Theory and Simulations 3 (1), 1900194, 2020 | 13 | 2020 |
| Calculation of the aqueous solvation energy and entropy, as well as free energy, of simple polar solutes S Wan, RH Stote, M Karplus The Journal of chemical physics 121 (19), 9539-9548, 2004 | 100 | 2004 |
| Clinically driven design of multi-scale cancer models: the ContraCancrum project paradigm K Marias, D Dionysiou, V Sakkalis, N Graf, RM Bohle, PV Coveney, ... Interface Focus 1 (3), 450-461, 2011 | 36 | 2011 |
| Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions S Wan, AP Bhati, PV Coveney Journal of Chemical Theory and Computation 19 (21), 7846-7860, 2023 | 4 | 2023 |
| Computational Biomedicine: Predictive Mechanistic Models in Support of Drug Discovery and Personalised Medicine D Kranzlmüller, P Coveney, S Wan, D Wright, A Bhati, F Husseini, M LRZ High Performance Computing, 227, 0 | | |
| Computational Chemistry, Informatics, and the Discovery of Vaccines P Guan, M Davies, DJ Taylor, S Wan, HM McSparron, SL Hemsley, ... Current Computer-Aided Drug Design 1 (4), 377-395, 2005 | | 2005 |
| Conformational effects on the pro-s hydrogen abstraction reaction in Cyclooxygenase-1: An integrated QM/MM and MD study CZ Christov, A Lodola, TG Karabencheva-Christova, S Wan, PV Coveney, ... Biophysical journal 104 (5), L5-L7, 2013 | 33 | 2013 |
| Discovery of Novel Gene Variants in a Cohort of Qatari Breast Cancer Patients and Ensuing Personalised Drug Selection S Wan, D Kumar, V Ilyin, U Al Homsi, G Sher, KRA Knuth, P Coveney Available at SSRN 3523839, 2020 | | 2020 |
| Enabling trade-offs between accuracy and computational cost: adaptive algorithms to reduce time to clinical insight J Dakka, K Farkas-Pall, V Balasubramanian, M Turilli, S Wan, DW Wright, ... 2018 18th IEEE/ACM International Symposium on Cluster, Cloud and Grid …, 2018 | 9 | 2018 |
| 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 SK Sadiq, S Wan, PV Coveney INT MEDICAL PRESS LTD 11 (5), S151-S151, 2006 | | 2006 |
| Ensemble simulations and experimental free energy distributions: Evaluation and characterization of isoxazole amides as SMYD3 inhibitors S Wan, AP Bhati, DW Wright, ID Wall, AP Graves, D Green, PV Coveney Journal of Chemical Information and Modeling 62 (10), 2561-2570, 2022 | 7 | 2022 |
