Chenggong Hui
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View article: Effective polarization in potassium channel simulations: Ion conductance, occupancy, voltage response, and selectivity
Effective polarization in potassium channel simulations: Ion conductance, occupancy, voltage response, and selectivity Open
Potassium (K + ) channels are widely distributed in many types of organisms. They combine high efficiency (~100 pS) and K + /Na + selectivity by a conserved selectivity filter (SF). Molecular Dynamics (MD) simulations can provide detailed,…
View article: Effective Polarization in Potassium Channel Simulations: Ion Conductance, Occupancy, Voltage Response, and Selectivity
Effective Polarization in Potassium Channel Simulations: Ion Conductance, Occupancy, Voltage Response, and Selectivity Open
Potassium (K + ) channels are widely distributed in many types of organisms. They combine high efficiency (∼100 pS) and K + /Na + selectivity by a conserved selectivity filter (SF). Molecular Dynamics (MD) simulations can provide detailed,…
View article: Thebaine is Selectively Demethylated by Thebaine 6-<i>O</i>-Demethylase and Codeine-3-<i>O</i>-demethylase at Distinct Binding Sites: A Computational Study
Thebaine is Selectively Demethylated by Thebaine 6-<i>O</i>-Demethylase and Codeine-3-<i>O</i>-demethylase at Distinct Binding Sites: A Computational Study Open
Two homologous 2-oxoglutarate-dependent (ODD) nonheme enzymes thebaine 6-O-demethylase (T6ODM) and codeine-3-O-demethylase (CODM), are involved in the morphine biosynthesis pathway from thebaine, catalyzing the O-demet…
View article: Regio- and stereoselectivity in the CYP450<sub>BM3</sub>-catalyzed hydroxylation of complex terpenoids: a QM/MM study
Regio- and stereoselectivity in the CYP450<sub>BM3</sub>-catalyzed hydroxylation of complex terpenoids: a QM/MM study Open
The selective oxidation of C–H in artemisinin by P450BM3 variants was disclosed by combining QM/MM and MD simulations.
View article: Laccase-immobilized tannic acid-mediated surface modification of halloysite nanotubes for efficient bisphenol-A degradation
Laccase-immobilized tannic acid-mediated surface modification of halloysite nanotubes for efficient bisphenol-A degradation Open
We report a simple tannic acid (TA)-mediated surface modification strategy for the fabrication of HNT-based efficient enzyme immobilization supports.