Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase
Catechol O-methyltransferase (COMT) is a SAM- and Mg[superscript 2+]-dependent methyltransferase that regulates neurotransmitters through methylation. Simulations and experiments have identified divergent catecholamine substrate orientations in the COMT active site: molecular dynamics simulations h...
Main Authors: | Patra, Niladri, Ioannidis, Efthymios Ioannis, Kulik, Heather Janine |
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Other Authors: | Massachusetts Institute of Technology. Department of Chemical Engineering |
Format: | Article |
Language: | en_US |
Published: |
Public Library of Science
2016
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Online Access: | http://hdl.handle.net/1721.1/105361 https://orcid.org/0000-0001-5959-207X https://orcid.org/0000-0001-9342-0191 |
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