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Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor.
Wan S, Coveney PV. Wan S, et al. J Comput Chem. 2011 Oct;32(13):2843-52. doi: 10.1002/jcc.21866. Epub 2011 Jun 30. J Comput Chem. 2011. PMID: 21717480
The Effect of Mutations on Drug Sensitivity and Kinase Activity of Fibroblast Growth Factor Receptors: A Combined Experimental and Theoretical Study.
Bunney TD, Wan S, Thiyagarajan N, Sutto L, Williams SV, Ashford P, Koss H, Knowles MA, Gervasio FL, Coveney PV, Katan M. Bunney TD, et al. Among authors: wan s. EBioMedicine. 2015 Mar 1;2(3):194-204. doi: 10.1016/j.ebiom.2015.02.009. EBioMedicine. 2015. PMID: 26097890 Free PMC article.
Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation.
Wan S, Bhati AP, Skerratt S, Omoto K, Shanmugasundaram V, Bagal SK, Coveney PV. Wan S, et al. J Chem Inf Model. 2017 Apr 24;57(4):897-909. doi: 10.1021/acs.jcim.6b00780. Epub 2017 Apr 4. J Chem Inf Model. 2017. PMID: 28319380
Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study.
Wan S, Bhati AP, Zasada SJ, Wall I, Green D, Bamborough P, Coveney PV. Wan S, et al. J Chem Theory Comput. 2017 Feb 14;13(2):784-795. doi: 10.1021/acs.jctc.6b00794. Epub 2017 Jan 18. J Chem Theory Comput. 2017. PMID: 28005370 Free PMC article.
Insights into a mutation-assisted lateral drug escape mechanism from the HIV-1 protease active site.
Sadiq SK, Wan S, Coveney PV. Sadiq SK, et al. Among authors: wan s. Biochemistry. 2007 Dec 25;46(51):14865-77. doi: 10.1021/bi700864p. Epub 2007 Dec 4. Biochemistry. 2007. PMID: 18052195
A comparative study of the COX-1 and COX-2 isozymes bound to lipid membranes.
Wan S, Coveney PV. Wan S, et al. J Comput Chem. 2009 May;30(7):1038-50. doi: 10.1002/jcc.21130. J Comput Chem. 2009. PMID: 18942723
On the calculation of equilibrium thermodynamic properties from molecular dynamics.
Coveney PV, Wan S. Coveney PV, et al. Among authors: wan s. Phys Chem Chem Phys. 2016 Nov 9;18(44):30236-30240. doi: 10.1039/c6cp02349e. Phys Chem Chem Phys. 2016. PMID: 27165501
From base pair to bedside: molecular simulation and the translation of genomics to personalized medicine.
Wright DW, Wan S, Shublaq N, Zasada SJ, Coveney PV. Wright DW, et al. Among authors: wan s. Wiley Interdiscip Rev Syst Biol Med. 2012 Nov-Dec;4(6):585-98. doi: 10.1002/wsbm.1186. Epub 2012 Aug 15. Wiley Interdiscip Rev Syst Biol Med. 2012. PMID: 22899636 Review.
T-cell epitope prediction and immune complex simulation using molecular dynamics: state of the art and persisting challenges.
Flower DR, Phadwal K, Macdonald IK, Coveney PV, Davies MN, Wan S. Flower DR, et al. Among authors: wan s. Immunome Res. 2010 Nov 3;6 Suppl 2(Suppl 2):S4. doi: 10.1186/1745-7580-6-S2-S4. Immunome Res. 2010. PMID: 21067546 Free PMC article.
Rapid, Precise, and Reproducible Prediction of Peptide-MHC Binding Affinities from Molecular Dynamics That Correlate Well with Experiment.
Wan S, Knapp B, Wright DW, Deane CM, Coveney PV. Wan S, et al. J Chem Theory Comput. 2015 Jul 14;11(7):3346-56. doi: 10.1021/acs.jctc.5b00179. Epub 2015 Jun 24. J Chem Theory Comput. 2015. PMID: 26575768
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