Mulholland AJ - Search Results

1

A practical guide to modelling enzyme-catalysed reactions.

Lonsdale R, Harvey JN, Mulholland AJ. Lonsdale R, et al. Among authors: mulholland aj. Chem Soc Rev. 2012 Apr 21;41(8):3025-38. doi: 10.1039/c2cs15297e. Epub 2012 Jan 26. Chem Soc Rev. 2012. PMID: 22278388 Free PMC article. Review.

2

Computer modelling of enzyme catalysed reaction mechanisms.

Mulholland AJ, Grant GH, Richards WG. Mulholland AJ, et al. Protein Eng. 1993 Feb;6(2):133-47. doi: 10.1093/protein/6.2.133. Protein Eng. 1993. PMID: 8475041 Review. No abstract available.

3

Quantum mechanical/molecular mechanical free energy simulations of the glutathione S-transferase (M1-1) reaction with phenanthrene 9,10-oxide.

Ridder L, Rietjens IM, Vervoort J, Mulholland AJ. Ridder L, et al. Among authors: mulholland aj. J Am Chem Soc. 2002 Aug 21;124(33):9926-36. doi: 10.1021/ja0256360. J Am Chem Soc. 2002. PMID: 12175255

4

Aromatic hydroxylation by cytochrome P450: model calculations of mechanism and substituent effects.

Bathelt CM, Ridder L, Mulholland AJ, Harvey JN. Bathelt CM, et al. Among authors: mulholland aj. J Am Chem Soc. 2003 Dec 10;125(49):15004-5. doi: 10.1021/ja035590q. J Am Chem Soc. 2003. PMID: 14653732

5

Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.

Ranaghan KE, Ridder L, Szefczyk B, Sokalski WA, Hermann JC, Mulholland AJ. Ranaghan KE, et al. Among authors: mulholland aj. Org Biomol Chem. 2004 Apr 7;2(7):968-80. doi: 10.1039/b313759g. Epub 2004 Mar 3. Org Biomol Chem. 2004. PMID: 15034619

6

Mechanism and structure-reactivity relationships for aromatic hydroxylation by cytochrome P450.

Bathelt CM, Ridder L, Mulholland AJ, Harvey JN. Bathelt CM, et al. Among authors: mulholland aj. Org Biomol Chem. 2004 Oct 21;2(20):2998-3005. doi: 10.1039/B410729B. Epub 2004 Sep 28. Org Biomol Chem. 2004. PMID: 15480465

7

Electronic structure of compound I in human isoforms of cytochrome P450 from QM/MM modeling.

Bathelt CM, Zurek J, Mulholland AJ, Harvey JN. Bathelt CM, et al. Among authors: mulholland aj. J Am Chem Soc. 2005 Sep 21;127(37):12900-8. doi: 10.1021/ja0520924. J Am Chem Soc. 2005. PMID: 16159284

8

Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization.

Claeyssens F, Ranaghan KE, Manby FR, Harvey JN, Mulholland AJ. Claeyssens F, et al. Among authors: mulholland aj. Chem Commun (Camb). 2005 Oct 28;(40):5068-70. doi: 10.1039/b508181e. Epub 2005 Sep 7. Chem Commun (Camb). 2005. PMID: 16220173

9

QM/MM studies of the electronic structure of the compound I intermediate in cytochrome c peroxidase and ascorbate peroxidase.

Bathelt CM, Mulholland AJ, Harvey JN. Bathelt CM, et al. Among authors: mulholland aj. Dalton Trans. 2005 Nov 7;(21):3470-6. doi: 10.1039/b505407a. Epub 2005 Sep 13. Dalton Trans. 2005. PMID: 16234927

10

Modelling enzyme reaction mechanisms, specificity and catalysis.

Mulholland AJ. Mulholland AJ. Drug Discov Today. 2005 Oct 15;10(20):1393-402. doi: 10.1016/S1359-6446(05)03611-1. Drug Discov Today. 2005. PMID: 16253878 Review.

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