Plant J. / UniVersity of Tennessee / Plant Biol / Plant Sciences / Plant Cell / Plant Physiology / Plant Physiol / N. Arch / F. Arch / E. Arch / Plant Mol. / /
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active site / energy costs / calculated free energy barrier / relative free energy barriers / free energy profiles / multidimensional free energy maps / energy cost / free energy / free energy difference / free energy profile / methyl / energy barriers / carboxyl / free energy simulations / free energy barrier / less energy / hydroxyl / potential energy profiles / higher free energy barrier / free energy curves / stochastic boundary systems / free energy barriers / food industry / less free energy / carbonyl / Chemical modifications / food / energy / /
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National Science Foundation / BioEnergy Science Center / UniVersity of Tennessee / KnoxVille / Department of Biochemistry and Cellular and Molecular Biology / Department of Plant Sciences / Substrate Specificity Jianzhuang Yao / † Qin Xu / † Feng Chen / ‡ and Hong Guo* / † Department of Biochemistry and Cellular / /
J. Phys. Chem. B 2011, 115, 389–[removed]QM/MM Free Energy Simulations of Salicylic Acid Methyltransferase: Effects of Stabilization of TS-like Structures on Substrate Specificity