Understanding the Catalytic Mechanism of Xanthosine Methyltransferase in Caffeine Biosynthesis from QM/MM Molecular Dynamics and Free Energy Simulations.

Qian, Ping; Guo, Hao-Bo; Yue, Yufei; Wang, Liang; Yang, Xiaohan; Guo, Hong

Qian, Ping; Guo, Hao-Bo; Yue, Yufei; Wang, Liang; Yang, Xiaohan; Guo, Hong.

Afiliação

Qian P; Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee , Knoxville, Tennessee 37996, United States.
Guo HB; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37830, United States.
Yue Y; Chemistry and Material Science Faculty, Shandong Agricultural University , Tai'an 271018, Shandong, People's Republic of China.
Wang L; Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee , Knoxville, Tennessee 37996, United States.
Yang X; Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee , Knoxville, Tennessee 37996, United States.
Guo H; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37830, United States.

J Chem Inf Model ; 56(9): 1755-61, 2016 09 26.

Article em En | MEDLINE | ID: mdl-27482605

Assuntos

Biocatálise; Cafeína/biossíntese; Metiltransferases/metabolismo; Simulação de Dinâmica Molecular; Teoria Quântica; Ribonucleosídeos/metabolismo; Metiltransferases/química; Conformação Proteica; Prótons; Termodinâmica; Xantinas

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Teoria Quântica / Ribonucleosídeos / Cafeína / Biocatálise / Simulação de Dinâmica Molecular / Metiltransferases Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2016 Tipo de documento: Article País de afiliação: Estados Unidos

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