Computational redesign of human butyrylcholinesterase for anticocaine medication
نویسندگان
چکیده
منابع مشابه
Computational redesign of human butyrylcholinesterase for anticocaine medication.
Molecular dynamics was used to simulate the transition state for the first chemical reaction step (TS1) of cocaine hydrolysis catalyzed by human butyrylcholinesterase (BChE) and its mutants. The simulated results demonstrate that the overall hydrogen bonding between the carbonyl oxygen of (-)-cocaine benzoyl ester and the oxyanion hole of BChE in the TS1 structure for (-)-cocaine hydrolysis cat...
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Sec. S1 describes in more detail the protein redesign algorithms and the computational protocol, including computational experiment design and supporting data, used to redesign GrsA-PheA. Sec. S2 gives details about the structural analysis of the predicted mutants (Sec. S2.1) and the comparison to other methods and evolution (Sec. S2.2). Sec. S3 gives additional details about the experimental p...
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ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 2005
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.0507332102