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Bennie, S, Kamp, MVd, Pennifold, R, Stella, M, Manby, F & Mulholland, A, 2016, ‘A projector embedding approach for multiscale coupled-cluster calculations applied to citrate synthase.’. Journal of Chemical Theory and Computation., pp. 2689-2697 Lonsdale, R, Fort, R, Rydberg, P, Harvey, J & Mulholland, A, 2016, ‘Quantum mechanics/molecular mechanics modeling of drug metabolism: Mexiletine N-hydroxylation by cytochrome P450 1A2’. Chemical Research in Toxicology, vol 29., pp. 963-971 Byrne, MJ, Lees, NR, Han, LC, Van Der Kamp, MW, Mulholland, AJ, Stach, JEM, Willis, CL & Race, PR, 2016, ‘The Catalytic Mechanism of a Natural Diels-Alderase Revealed in Molecular Detail’. Journal of the American Chemical Society, vol 138., pp. 6095-6098 Arcus, V, Prentice, EJ, Hobbs, J, Mulholland, AJ, Kamp, MWVd, Pudney, CR, Parker, E & Schipper, LA, 2016, ‘On the Temperature Dependence of Enzyme-catalyzed Rates’. Biochemistry, vol 55., pp. 1681?1688 Woods, CJ, Shaw, KE & Mulholland, AJ, 2015, ‘Combined quantum mechanics/molecular mechanics (QM/MM) simulations for protein-ligand complexes: Free energies of binding of water molecules in influenza neuraminidase’. Journal of Physical Chemistry B, vol 119., pp. 997-1001 Wells, S, Kamp, MVd, Mcgeagh, J & Mulholland, A, 2015, ‘Structure and Function in Homodimeric Enzymes: Simulations of Cooperative and Independent Functional Motions’. PLoS ONE, vol 10. Lever, G, Cole, DJ, Lonsdale, R, Ranaghan, KE, Wales, DJ, Mulholland, AJ, Skylaris, CK & Payne, MC, 2014, ‘Large-scale density functional theory transition state searching in enzymes’. Journal of Physical Chemistry Letters, vol 5., pp. 3614-3619 Roman-Melendez, GD, von Glehn, P, Harvey, JN, Mulholland, AJ & Marsh, ENG, 2014, ‘Role of active site residues in promoting cobalt-carbon bond Homolysis in adenosylcobalamin-dependent Mutases revealed through experiment and computation’. Biochemistry, vol 53., pp. 169-177 Gray, A, Harlen, OG, Harris, SA, Khalid, S, Leung, YM, Lonsdale, R, Mulholland, AJ, Pearson, AR, Read, DJ & Richardson, RA, 2014, ‘In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation’. Acta Crystallographica Section D Biological Crystallography, vol D71., pp. 162-172 Lawan, N, Ranaghan, KE, Manby, FR & Mulholland, AJ, 2014, ‘Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase’. Chemical Physics Letters, vol 608., pp. 380-385 Rydberg, P, Lonsdale, R, Harvey, JN, Mulholland, AJ & Olsen, L, 2014, ‘Trends in predicted chemoselectivity of cytochrome P450 oxidation: B3LYP barrier heights for epoxidation and hydroxylation reactions’. Journal of Molecular Graphics and Modelling, vol 52., pp. 30-35 Lonsdale, R, Rouse, SL, Sansom, MSP & Mulholland, AJ, 2014, ‘A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes’. PLoS Computational Biology, vol 10.