Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase

Open Access

Peer-reviewed

Research Article

Niladri Patra,

Affiliation Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, 02139, United States of America
⨯
Efthymios I. Ioannidis,

Affiliation Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, 02139, United States of America
⨯
Heather J. Kulik

* E-mail: hjkulik@mit.edu

Affiliation Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, 02139, United States of America

http://orcid.org/0000-0001-9342-0191

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Free energy
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Oxygen
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Molecular dynamics
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Anions
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Catecholamines
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