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Results: 2
Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: modelling the covalent junction region and application to the enzyme xylose isomerase
Authors: Nicoll, RM Hindle, SA MacKenzie, G Hillier, IH Burton, NA
Citation: Rm. Nicoll et al., Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: modelling the covalent junction region and application to the enzyme xylose isomerase, THEOR CH AC, 106(1-2), 2001, pp. 105-112
Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interfaceregion and geometry optimization with an application to chorismate mutase
Authors: Hall, RJ Hindle, SA Burton, NA Hillier, IH
Citation: Rj. Hall et al., Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interfaceregion and geometry optimization with an application to chorismate mutase, J COMPUT CH, 21(16), 2000, pp. 1433-1441
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