Studies of Substrate Entrance, Binding, and Product Exit

Studies of Substrate Entrance, Binding, and Product Exit 

Docking calculations followed by MM/MD and Monte Carlo simulations on the catalytic metabolism of the insecticide carbofiiran by 

An MD simulation technique was applied by Audergon et alP to analyze the regio- and stereoselectivities of hydroxylation of the (1 )- and 

MD simulation studies by Harris and Loew were used to rationalize the regiospecificity of hydroxylation of camphor and a variety of other substrates. A series of trajectory calculations were performed for the enzyme-substrate interactions, and these results were coupled with relative stability of the organic radical intermediates to predict the product distributions. In a recent paper. Park and Harris employed an integrated 

Reactivity of Cpd I General Considerations of the Origins of Two-State Reactivity (TSR) of Cpd I 

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