Kneller DW - Search Results

1

The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.

Correy GJ, Kneller DW, Phillips G, Pant S, Russi S, Cohen AE, Meigs G, Holton JM, Gahbauer S, Thompson MC, Ashworth A, Coates L, Kovalevsky A, Meilleur F, Fraser JS. Correy GJ, et al. Among authors: kneller dw. Sci Adv. 2022 May 27;8(21):eabo5083. doi: 10.1126/sciadv.abo5083. Epub 2022 May 27. Sci Adv. 2022. PMID: 35622909 Free PMC article.

2

Structural plasticity of SARS-CoV-2 3CL M^pro active site cavity revealed by room temperature X-ray crystallography.

Kneller DW, Phillips G, O'Neill HM, Jedrzejczak R, Stols L, Langan P, Joachimiak A, Coates L, Kovalevsky A. Kneller DW, et al. Nat Commun. 2020 Jun 24;11(1):3202. doi: 10.1038/s41467-020-16954-7. Nat Commun. 2020. PMID: 32581217 Free PMC article.

3

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease.

Pavlova A, Lynch DL, Daidone I, Zanetti-Polzi L, Smith MD, Chipot C, Kneller DW, Kovalevsky A, Coates L, Golosov AA, Dickson CJ, Velez-Vega C, Duca JS, Vermaas JV, Pang YT, Acharya A, Parks JM, Smith JC, Gumbart JC. Pavlova A, et al. Among authors: kneller dw. bioRxiv [Preprint]. 2020 Sep 10:2020.09.07.286344. doi: 10.1101/2020.09.07.286344. bioRxiv. 2020. Update in: Chem Sci. 2020 Nov 26;12(4):1513-1527. doi: 10.1039/d0sc04942e. PMID: 32935106 Free PMC article. Updated. Preprint.

4

Room-temperature neutron and X-ray data collection of 3CL M^pro from SARS-CoV-2.

Kneller DW, Phillips G, Kovalevsky A, Coates L. Kneller DW, et al. Acta Crystallogr F Struct Biol Commun. 2020 Oct 1;76(Pt 10):483-487. doi: 10.1107/S2053230X20011814. Epub 2020 Sep 15. Acta Crystallogr F Struct Biol Commun. 2020. PMID: 33006576 Free PMC article.

5

Unusual zwitterionic catalytic site of SARS-CoV-2 main protease revealed by neutron crystallography.

Kneller DW, Phillips G, Weiss KL, Pant S, Zhang Q, O'Neill HM, Coates L, Kovalevsky A. Kneller DW, et al. J Biol Chem. 2020 Dec 11;295(50):17365-17373. doi: 10.1074/jbc.AC120.016154. Epub 2020 Oct 15. J Biol Chem. 2020. PMID: 33060199 Free PMC article.

6

Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL M^pro: insights into enzyme mechanism and drug design.

Kneller DW, Phillips G, O'Neill HM, Tan K, Joachimiak A, Coates L, Kovalevsky A. Kneller DW, et al. IUCrJ. 2020 Sep 21;7(Pt 6):1028-35. doi: 10.1107/S2052252520012634. Online ahead of print. IUCrJ. 2020. PMID: 33063790 Free PMC article.

7

Malleability of the SARS-CoV-2 3CL M^pro Active-Site Cavity Facilitates Binding of Clinical Antivirals.

Kneller DW, Galanie S, Phillips G, O'Neill HM, Coates L, Kovalevsky A. Kneller DW, et al. Structure. 2020 Dec 1;28(12):1313-1320.e3. doi: 10.1016/j.str.2020.10.007. Epub 2020 Oct 23. Structure. 2020. PMID: 33152262 Free PMC article.

8

[No title available]

[No authors listed] [No authors listed] PMID: 33453981

9

Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography.

Kneller DW, Phillips G, Weiss KL, Zhang Q, Coates L, Kovalevsky A. Kneller DW, et al. J Med Chem. 2021 Apr 22;64(8):4991-5000. doi: 10.1021/acs.jmedchem.1c00058. Epub 2021 Mar 23. J Med Chem. 2021. PMID: 33755450 Free PMC article.

10

Revertant mutation V48G alters conformational dynamics of highly drug resistant HIV protease PRS17.

Burnaman SH, Kneller DW, Wang YF, Kovalevsky A, Weber IT. Burnaman SH, et al. Among authors: kneller dw. J Mol Graph Model. 2021 Nov;108:108005. doi: 10.1016/j.jmgm.2021.108005. Epub 2021 Aug 11. J Mol Graph Model. 2021. PMID: 34419931 Free PMC article.

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