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Kinetics of O(2) Entry and Exit in Monomeric Sarcosine Oxidase via Markovian Milestoning Molecular Dynamics

The flavoenzyme monomeric sarcosine oxidase (MSOX) catalyzes a complex set of reactions currently lacking a consensus mechanism. A key question that arises in weighing competing mechanistic models of MSOX function is to what extent ingress of O(2) from the solvent (and its egress after an unsuccessf...

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Détails bibliographiques
Publié dans:J Chem Theory Comput
Auteurs principaux: Bucci, Anthony, Yu, Tang-Qing, Vanden-Eijnden, Eric, Abrams, Cameron F.
Format: Artigo
Langue:Inglês
Publié: 2016
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC5501303/
https://ncbi.nlm.nih.gov/pubmed/27168219
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00071
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