Essex JW - Search Results

1

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

Fox SJ, Pittock C, Tautermann CS, Fox T, Christ C, Malcolm NO, Essex JW, Skylaris CK. Fox SJ, et al. Among authors: essex jw. J Phys Chem B. 2013 Aug 15;117(32):9478-85. doi: 10.1021/jp404518r. Epub 2013 Aug 5. J Phys Chem B. 2013. PMID: 23841453

2

Reducing affinity as a strategy to boost immunomodulatory antibody agonism.

Yu X, Orr CM, Chan HTC, James S, Penfold CA, Kim J, Inzhelevskaya T, Mockridge CI, Cox KL, Essex JW, Tews I, Glennie MJ, Cragg MS. Yu X, et al. Among authors: essex jw. Nature. 2023 Feb;614(7948):539-547. doi: 10.1038/s41586-022-05673-2. Epub 2023 Feb 1. Nature. 2023. PMID: 36725933

3

Binding constants of neuraminidase inhibitors: An investigation of the linear interaction energy method.

Wall ID, Leach AR, Salt DW, Ford MG, Essex JW. Wall ID, et al. Among authors: essex jw. J Med Chem. 1999 Dec 16;42(25):5142-52. doi: 10.1021/jm990105g. J Med Chem. 1999. PMID: 10602699

4

FDS: flexible ligand and receptor docking with a continuum solvent model and soft-core energy function.

Taylor RD, Jewsbury PJ, Essex JW. Taylor RD, et al. Among authors: essex jw. J Comput Chem. 2003 Oct;24(13):1637-56. doi: 10.1002/jcc.10295. J Comput Chem. 2003. PMID: 12926007

5

Protein-ligand binding affinity predictions by implicit solvent simulations: a tool for lead optimization?

Michel J, Verdonk ML, Essex JW. Michel J, et al. Among authors: essex jw. J Med Chem. 2006 Dec 14;49(25):7427-39. doi: 10.1021/jm061021s. J Med Chem. 2006. PMID: 17149872

6

Classification of water molecules in protein binding sites.

Barillari C, Taylor J, Viner R, Essex JW. Barillari C, et al. Among authors: essex jw. J Am Chem Soc. 2007 Mar 7;129(9):2577-87. doi: 10.1021/ja066980q. Epub 2007 Feb 9. J Am Chem Soc. 2007. PMID: 17288418

7

A quantitative coarse-grain model for lipid bilayers.

Orsi M, Haubertin DY, Sanderson WE, Essex JW. Orsi M, et al. Among authors: essex jw. J Phys Chem B. 2008 Jan 24;112(3):802-15. doi: 10.1021/jp076139e. Epub 2007 Dec 18. J Phys Chem B. 2008. PMID: 18085766 Free article.

8

Hit identification and binding mode predictions by rigorous free energy simulations.

Michel J, Essex JW. Michel J, et al. Among authors: essex jw. J Med Chem. 2008 Nov 13;51(21):6654-64. doi: 10.1021/jm800524s. Epub 2008 Oct 4. J Med Chem. 2008. PMID: 18834104 Free article.

9

Protein-ligand binding affinity by nonequilibrium free energy methods.

Cossins BP, Foucher S, Edge CM, Essex JW. Cossins BP, et al. Among authors: essex jw. J Phys Chem B. 2008 Nov 27;112(47):14985-92. doi: 10.1021/jp803533w. J Phys Chem B. 2008. PMID: 18973369

10

Assessment of nonequilibrium free energy methods.

Cossins BP, Foucher S, Edge CM, Essex JW. Cossins BP, et al. Among authors: essex jw. J Phys Chem B. 2009 Apr 23;113(16):5508-19. doi: 10.1021/jp803532z. J Phys Chem B. 2009. PMID: 19368411

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