Wan S - Search Results

1

TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal.

Bieniek MK, Wade AD, Bhati AP, Wan S, Coveney PV. Bieniek MK, et al. Among authors: wan s. J Chem Inf Model. 2023 Feb 13;63(3):718-724. doi: 10.1021/acs.jcim.2c01596. Epub 2023 Jan 31. J Chem Inf Model. 2023. PMID: 36719676 Free PMC article.

2

Large-scale molecular dynamics simulations of HLA-A*0201 complexed with a tumor-specific antigenic peptide: can the alpha3 and beta2m domains be neglected?

Wan S, Coveney P, Flower DR. Wan S, et al. J Comput Chem. 2004 Nov 30;25(15):1803-13. doi: 10.1002/jcc.20100. J Comput Chem. 2004. PMID: 15386470

3

Molecular basis of peptide recognition by the TCR: affinity differences calculated using large scale computing.

Wan S, Coveney PV, Flower DR. Wan S, et al. J Immunol. 2005 Aug 1;175(3):1715-23. doi: 10.4049/jimmunol.175.3.1715. J Immunol. 2005. PMID: 16034112

4

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

Wan S, Coveney PV, Flower DR. Wan S, et al. Philos Trans A Math Phys Eng Sci. 2005 Aug 15;363(1833):2037-53. doi: 10.1098/rsta.2005.1627. Philos Trans A Math Phys Eng Sci. 2005. PMID: 16099765

5

Toward an atomistic understanding of the immune synapse: large-scale molecular dynamics simulation of a membrane-embedded TCR-pMHC-CD4 complex.

Wan S, Flower DR, Coveney PV. Wan S, et al. Mol Immunol. 2008 Mar;45(5):1221-30. doi: 10.1016/j.molimm.2007.09.022. Epub 2007 Nov 5. Mol Immunol. 2008. PMID: 17980430

6

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

7

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

Wan S, Coveney PV, Flower DR. Wan S, et al. Methods Mol Biol. 2007;409:321-39. doi: 10.1007/978-1-60327-118-9_24. Methods Mol Biol. 2007. PMID: 18450012

8

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

9

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.

10

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

Wan S, Coveney PV. Wan S, et al. J R Soc Interface. 2011 Aug 7;8(61):1114-27. doi: 10.1098/rsif.2010.0609. Epub 2011 Jan 12. J R Soc Interface. 2011. PMID: 21227963 Free PMC article.

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