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Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase

Richard J. Hall, Sally A. Hindle, Neil A. Burton, Ian H. Hillier. Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase. Journal of Computational Chemistry, 21(16):1433-1441, 2000. [doi]

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