Mulholland AJ - Search Results

1

Multiscale analysis of enantioselectivity in enzyme-catalysed 'lethal synthesis' using projector-based embedding.

Zhang X, Bennie SJ, van der Kamp MW, Glowacki DR, Manby FR, Mulholland AJ. Zhang X, et al. Among authors: mulholland aj. R Soc Open Sci. 2018 Feb 14;5(2):171390. doi: 10.1098/rsos.171390. eCollection 2018 Feb. R Soc Open Sci. 2018. PMID: 29515856 Free PMC article.

2

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

3

High-accuracy computation of reaction barriers in enzymes.

Claeyssens F, Harvey JN, Manby FR, Mata RA, Mulholland AJ, Ranaghan KE, Schütz M, Thiel S, Thiel W, Werner HJ. Claeyssens F, et al. Among authors: mulholland aj. Angew Chem Int Ed Engl. 2006 Oct 20;45(41):6856-9. doi: 10.1002/anie.200602711. Angew Chem Int Ed Engl. 2006. PMID: 16991165 No abstract available.

4

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

5

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

6

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

7

An efficient method for the calculation of quantum mechanics/molecular mechanics free energies.

Woods CJ, Manby FR, Mulholland AJ. Woods CJ, et al. Among authors: mulholland aj. J Chem Phys. 2008 Jan 7;128(1):014109. doi: 10.1063/1.2805379. J Chem Phys. 2008. PMID: 18190187

8

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

9

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.

10

Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds.

Senthilkumar K, Mujika JI, Ranaghan KE, Manby FR, Mulholland AJ, Harvey JN. Senthilkumar K, et al. Among authors: mulholland aj. J R Soc Interface. 2008 Dec 6;5 Suppl 3(Suppl 3):S207-16. doi: 10.1098/rsif.2008.0243.focus. J R Soc Interface. 2008. PMID: 18782723 Free PMC article.

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