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Items: 10

1.

A Brief Recent History of Women in Computational Chemistry at Vertex Pharmaceuticals.

McGaughey G, Swett R, Swift S, Chudyk E, Wong K.

J Chem Inf Model. 2019 Jan 31. doi: 10.1021/acs.jcim.8b00891. [Epub ahead of print]

PMID:
30620568
2.

Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.

Chudyk EI, Sarrat L, Aldeghi M, Fedorov DG, Bodkin MJ, James T, Southey M, Robinson R, Morao I, Heifetz A.

Methods Mol Biol. 2018;1705:179-195. doi: 10.1007/978-1-4939-7465-8_8.

PMID:
29188563
3.

Using the fragment molecular orbital method to investigate agonist-orexin-2 receptor interactions.

Heifetz A, Aldeghi M, Chudyk EI, Fedorov DG, Bodkin MJ, Biggin PC.

Biochem Soc Trans. 2016 Apr 15;44(2):574-81. doi: 10.1042/BST20150250. Review.

4.

Fragment Molecular Orbital Method Applied to Lead Optimization of Novel Interleukin-2 Inducible T-Cell Kinase (ITK) Inhibitors.

Heifetz A, Trani G, Aldeghi M, MacKinnon CH, McEwan PA, Brookfield FA, Chudyk EI, Bodkin M, Pei Z, Burch JD, Ortwine DF.

J Med Chem. 2016 May 12;59(9):4352-63. doi: 10.1021/acs.jmedchem.6b00045. Epub 2016 Mar 17.

PMID:
26950250
5.

The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions.

Heifetz A, Chudyk EI, Gleave L, Aldeghi M, Cherezov V, Fedorov DG, Biggin PC, Bodkin MJ.

J Chem Inf Model. 2016 Jan 25;56(1):159-72. doi: 10.1021/acs.jcim.5b00644. Epub 2015 Dec 24.

PMID:
26642258
6.

QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases.

Chudyk EI, Limb MA, Jones C, Spencer J, van der Kamp MW, Mulholland AJ.

Chem Commun (Camb). 2014 Dec 7;50(94):14736-9. doi: 10.1039/c4cc06495j.

PMID:
25321894
7.

Nonempirical energetic analysis of reactivity and covalent inhibition of fatty acid amide hydrolase.

Chudyk EI, Dyguda-Kazimierowicz E, Langner KM, Sokalski WA, Lodola A, Mor M, Sirirak J, Mulholland AJ.

J Phys Chem B. 2013 Jun 6;117(22):6656-66. doi: 10.1021/jp401834v. Epub 2013 May 28.

PMID:
23654226
8.

The basis for carbapenem hydrolysis by class A β-lactamases: a combined investigation using crystallography and simulations.

Fonseca F, Chudyk EI, van der Kamp MW, Correia A, Mulholland AJ, Spencer J.

J Am Chem Soc. 2012 Nov 7;134(44):18275-85. doi: 10.1021/ja304460j. Epub 2012 Oct 29.

PMID:
23030300
9.

Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase.

Capoferri L, Mor M, Sirirak J, Chudyk E, Mulholland AJ, Lodola A.

J Mol Model. 2011 Sep;17(9):2375-83. doi: 10.1007/s00894-011-0981-z. Epub 2011 Mar 2.

PMID:
21365225
10.

Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling.

Lodola A, Capoferri L, Rivara S, Chudyk E, Sirirak J, Dyguda-Kazimierowicz E, Andrzej Sokalski W, Mileni M, Tarzia G, Piomelli D, Mor M, Mulholland AJ.

Chem Commun (Camb). 2011 Mar 7;47(9):2517-9. doi: 10.1039/c0cc04937a. Epub 2011 Jan 14.

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