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Molecular Mechanism of Methanol Inhibition in CALB-Catalyzed Alcoholysis: Analyzing Molecular Dynamics Simulations by a Markov State Model
by
Henrique F. Carvalho (11408021)
,
Valerio Ferrario (651292)
,
Jürgen Pleiss (1723024)
Published 2021
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Henrique F. Carvalho (11408021)
1
Jürgen Pleiss (1723024)
1
Valerio Ferrario (651292)
1
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300 mm
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50 mm
Biochemistry
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active site
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beyond 300 mm
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catalyze hydrolysis
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derive kinetic information
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experimental activity profile
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fatty acid esters
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findings demonstrate
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good agreement
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gradual formation
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helix α10
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high concentrations
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kinetic bottleneck results
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many lipases
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markov state models
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methanol patches close
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modeled fluxes
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molecular basis
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molecular mechanism
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msm analysis
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