Crystallization (Comment) | Organism |
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quantum mechanics/molecular mechanics computational analysis of catechol O-methylation in aqueous solution and in the active site. A large fraction of the environmental motions needed to attain the transition state happens during the first stages of the reaction. The incorporation of the solvent coordinate in the definition of the transition state improves the transmission coefficient and the committor histogram in solution, while the changes are much less significant in the enzyme. The equilibrium solvation approach seems then to work better in the enzyme than in aqueous solution because the enzyme provides a preorganized environment where the reaction takes place | Rattus norvegicus |
Organism | UniProt | Comment | Textmining |
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Rattus norvegicus | P22734 | - |
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