Abstract
A novel technique for computing free energy profiles in enzymatic reactions using the multiple steering molecular dynamics approach in the context of an efficient QM-MM density functional scheme is presented. The conversion reaction of chorismate to prephenate catalyzed by the Bacillus subtilis enzyme chorismate mutase has been chosen as an illustrative example.
Publication types
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Research Support, Non-U.S. Gov't
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Research Support, U.S. Gov't, Non-P.H.S.
MeSH terms
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Chorismate Mutase / chemistry*
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Chorismate Mutase / metabolism
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Chorismic Acid / chemistry
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Chorismic Acid / metabolism
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Cyclohexanecarboxylic Acids / chemistry
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Cyclohexanecarboxylic Acids / metabolism
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Cyclohexenes
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Quantum Theory
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Thermodynamics
Substances
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Cyclohexanecarboxylic Acids
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Cyclohexenes
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Chorismate Mutase
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Chorismic Acid
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prephenic acid