Mulholland AJ - Search Results

1

Epistasis arises from shifting the rate-limiting step during enzyme evolution of a β-lactamase.

Fröhlich C, Bunzel HA, Buda K, Mulholland AJ, van der Kamp MW, Johnsen PJ, Leiros HS, Tokuriki N. Fröhlich C, et al. Among authors: mulholland aj. Nat Catal. 2024;7(5):499-509. doi: 10.1038/s41929-024-01117-4. Epub 2024 Feb 23. Nat Catal. 2024. PMID: 38828429 Free PMC article.

2

Ab initio QM/MM modelling of acetyl-CoA deprotonation in the enzyme citrate synthase.

van der Kamp MW, Perruccio F, Mulholland AJ. van der Kamp MW, et al. Among authors: mulholland aj. J Mol Graph Model. 2007 Oct;26(3):676-90. doi: 10.1016/j.jmgm.2007.04.002. Epub 2007 Apr 8. J Mol Graph Model. 2007. PMID: 17493853

3

Substrate polarization in enzyme catalysis: QM/MM analysis of the effect of oxaloacetate polarization on acetyl-CoA enolization in citrate synthase.

van der Kamp MW, Perruccio F, Mulholland AJ. van der Kamp MW, et al. Among authors: mulholland aj. Proteins. 2007 Nov 15;69(3):521-35. doi: 10.1002/prot.21482. Proteins. 2007. PMID: 17623847

4

Comparison of different quantum mechanical/molecular mechanics boundary treatments in the reaction of the hepatitis C virus NS3 protease with the NS5A/5B substrate.

Rodríguez A, Oliva C, González M, van der Kamp M, Mulholland AJ. Rodríguez A, et al. Among authors: mulholland aj. J Phys Chem B. 2007 Nov 8;111(44):12909-15. doi: 10.1021/jp0743469. Epub 2007 Oct 13. J Phys Chem B. 2007. PMID: 17935316

5

High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase.

van der Kamp MW, Perruccio F, Mulholland AJ. van der Kamp MW, et al. Among authors: mulholland aj. Chem Commun (Camb). 2008 Apr 28;(16):1874-6. doi: 10.1039/b800496j. Epub 2008 Mar 11. Chem Commun (Camb). 2008. PMID: 18401503

6

Biomolecular simulation and modelling: status, progress and prospects.

van der Kamp MW, Shaw KE, Woods CJ, Mulholland AJ. van der Kamp MW, et al. Among authors: mulholland aj. J R Soc Interface. 2008 Dec 6;5 Suppl 3(Suppl 3):S173-90. doi: 10.1098/rsif.2008.0105.focus. J R Soc Interface. 2008. PMID: 18611844 Free PMC article. Review.

7

Computational enzymology: insight into biological catalysts from modelling.

van der Kamp MW, Mulholland AJ. van der Kamp MW, et al. Among authors: mulholland aj. Nat Prod Rep. 2008 Dec;25(6):1001-14. doi: 10.1039/b600517a. Epub 2008 Aug 6. Nat Prod Rep. 2008. PMID: 19030602 Review.

8

Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthase.

van der Kamp MW, Zurek J, Manby FR, Harvey JN, Mulholland AJ. van der Kamp MW, et al. Among authors: mulholland aj. J Phys Chem B. 2010 Sep 2;114(34):11303-14. doi: 10.1021/jp104069t. J Phys Chem B. 2010. PMID: 20690673

9

"Lethal synthesis" of fluorocitrate by citrate synthase explained through QM/MM modeling.

van der Kamp MW, McGeagh JD, Mulholland AJ. van der Kamp MW, et al. Among authors: mulholland aj. Angew Chem Int Ed Engl. 2011 Oct 24;50(44):10349-51. doi: 10.1002/anie.201103260. Epub 2011 Sep 16. Angew Chem Int Ed Engl. 2011. PMID: 21922613 No abstract available.

10

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. Fonseca F, et al. Among authors: mulholland aj. J Am Chem Soc. 2012 Nov 7;134(44):18275-85. doi: 10.1021/ja304460j. Epub 2012 Oct 29. J Am Chem Soc. 2012. PMID: 23030300

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