Computational Methods for the Study of Enzymic Reaction Mechanisms. 1. Application to the Hydride Transfer Step in the Catalysis of Dihydrofolate Reductase von Cummins, Peter L, Greatbanks, Stephen P, Rendell, Alistair P, Gready, Jill E

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Computer simulation of zeolite structure and reactivity using embedded cluster methods von Sherwood, Paul, de Vries, Alex H., Collins, Simon J., Greatbanks, Stephen P., Burton, Neil A., Vincent, Mark A., Hillier, Ian H.

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Adsorption of water and methanol on zeolite Bro/nsted acid sites: An ab   initio , embedded cluster study including electron correlation von Greatbanks, Stephen P., Hillier, Ian H., Burton, Neil A., Sherwood, Paul

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Comparison of enzyme polarization of ligands and charge-transfer effects for dihydrofolate reductase using point-charge embedded ab initio quantum mechanical and linear-scaling sem... von Greatbanks, Stephen P., Gready, Jill E., Limaye, Ajay C., Rendell, Alistair P.

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Enzyme polarization of substrates of dihydrofolate reductase by different theoretical methods von Greatbanks, Stephen P., Gready, Jill E., Limaye, Ajay C., Rendell, Alistair P.

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Embedded Cluster Model for the ab Initio Study of Broensted Acidity in Zeolites von Greatbanks, Stephen P, Sherwood, Paul, Hillier, Ian H

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Comparison of enzyme polarization of ligands and charge-transfer effects for dihydrofolate reductase using point-charge embeddedab initio quantum mechanical and linear-scaling semi... von Greatbanks, Stephen P., Gready, Jill E., Limaye, Ajay C., Rendell, Alistair P.

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Solvation and solid state effects on the structure and energetics of the tautomers of creatinine von Craw, J. Simon, Greatbanks, Stephen P., Hillier, Ian H., Harrison, Martin J., Burton, Neil A.

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Comparison of embedded cluster models to study zeolite catalysis: Proton transfer reactions in acidic chabazite von Greatbanks, Stephen P., Hillier, Ian H., Sherwood, Paul

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Adsorption energies of NH3 and NH4+ in zeolites. An embedded cluster model including electron correlation von Greatbanks, Stephen P., Sherwood, Paul, Hillier, Ian H., Hall, Richard J., Burton, Neil A., Gould, Ian R.

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The relative stabilities of dihydropterins; a comment on the structure of Moco, the cofactor of the oxomolybdoenzymes von Greatbanks, Stephen P., Hillier, Ian H., Garner, C. David, Joule, John A.

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Adsorption energies of NH 3 and NH 4+ in zeolites. An embedded cluster model including electron correlation von Greatbanks, Stephen P., Sherwood, Paul, Hillier, Ian H., Hall, Richard J., Burton, Neil A., Gould, Ian R.

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