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- W2102303310 abstract "Recent advances in the use of hybrid quantum mechanical/molecular mechanical methods to model condensed phase structure and reactivity are described. The inclusion of polarisation of the molecular mechanics region is achieved by the use of a fluctuating charge model and is used to develop an approach to solvation. The prediction of reaction pathways for enzyme catalysed reactions is illustrated by studies of amide hydrolysis by the enzyme papain. An embedded cluster model to describe the interaction of substrates with the Bronsted acid site of zeolites is described which utilises an electrostatic field obtained from calculations of the full periodic structure." @default.
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- W2102303310 date "1999-04-01" @default.
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- W2102303310 title "Chemical reactivity studied by hybrid QM/MM methods" @default.
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- W2102303310 doi "https://doi.org/10.1016/s0166-1280(98)00391-1" @default.
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