Hillier IH - Search Results

1

Prediction of the mechanisms of enzyme-catalysed reactions using hybrid quantum mechanical/molecular mechanical methods.

Burton NA, Harrison MJ, Hart JC, Hillier IH, Sheppard DW. Burton NA, et al. Among authors: hillier ih. Faraday Discuss. 1998;(110):463-75; discussion 477-520. doi: 10.1039/a801719k. Faraday Discuss. 1998. PMID: 10822595

2

Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions.

Tresadern G, Nunez S, Faulder PF, Wang H, Hillier IH, Burton NA. Tresadern G, et al. Among authors: hillier ih. Faraday Discuss. 2003;122:223-42; discussion 269-82. doi: 10.1039/b201183m. Faraday Discuss. 2003. PMID: 12555860 Review.

3

The dithiolene ligand--'innocent' or 'non-innocent'? A theoretical and experimental study of some cobalt-dithiolene complexes.

Periyasamy G, Burton NA, Hillier IH, Vincent MA, Disley H, McMaster J, Garner CD. Periyasamy G, et al. Among authors: hillier ih. Faraday Discuss. 2007;135:469-88; discussion 489-506. doi: 10.1039/b607144a. Faraday Discuss. 2007. PMID: 17328443

4

The dynamics of water exchange in gadolinium DOTA complexes studied by transition path sampling and potential of mean force methods.

Dimelow RJ, Burton NA, Hillier IH. Dimelow RJ, et al. Among authors: hillier ih. Phys Chem Chem Phys. 2007 Mar 21;9(11):1318-23. doi: 10.1039/b617068d. Epub 2007 Jan 30. Phys Chem Chem Phys. 2007. PMID: 17347704

5

QM/MM studies of Ni-Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active states.

Jayapal P, Sundararajan M, Hillier IH, Burton NA. Jayapal P, et al. Among authors: hillier ih. Phys Chem Chem Phys. 2008 Aug 7;10(29):4249-57. doi: 10.1039/b804035d. Epub 2008 Jun 11. Phys Chem Chem Phys. 2008. PMID: 18633545

6

Why does the enzyme SyrB2 chlorinate, but does not hydroxylate, saturated hydrocarbons? A density functional theory (DFT) study.

Pandian S, Vincent MA, Hillier IH, Burton NA. Pandian S, et al. Among authors: hillier ih. Dalton Trans. 2009 Aug 21;(31):6201-7. doi: 10.1039/b906866j. Epub 2009 Jun 23. Dalton Trans. 2009. PMID: 20449117

7

Modelling the binding of HIV-reverse transcriptase and nevirapine: an assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on binding.

Raju RK, Burton NA, Hillier IH. Raju RK, et al. Among authors: hillier ih. Phys Chem Chem Phys. 2010 Jul 14;12(26):7117-25. doi: 10.1039/c001384f. Epub 2010 May 17. Phys Chem Chem Phys. 2010. PMID: 20480085

8

Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation.

Sundararajan M, Hillier IH, Burton NA. Sundararajan M, et al. Among authors: hillier ih. J Phys Chem A. 2006 Jan 19;110(2):785-90. doi: 10.1021/jp054276a. J Phys Chem A. 2006. PMID: 16405354

9

Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations.

Gleeson MP, Burton NA, Hillier IH. Gleeson MP, et al. Among authors: hillier ih. Chem Commun (Camb). 2003 Sep 7;(17):2180-1. doi: 10.1039/b305790a. Chem Commun (Camb). 2003. PMID: 13678190

10

Mechanism of nitrite reduction at T2Cu centers: electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds.

Sundararajan M, Hillier IH, Burton NA. Sundararajan M, et al. Among authors: hillier ih. J Phys Chem B. 2007 May 17;111(19):5511-7. doi: 10.1021/jp066852o. Epub 2007 Apr 25. J Phys Chem B. 2007. PMID: 17455972

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