Characterization of a complete cycle of acetylcholinesterase catalysis by ab initio QM/MM modeling.
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Catalytic reaction mechanism of acetylcholinesterase determined by Born-Oppenheimer ab initio QM/MM molecular dynamics simulations.First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?Reaction pathway and free energy profiles for butyrylcholinesterase-catalyzed hydrolysis of acetylthiocholine.How is acetylcholinesterase phosphonylated by soman? An ab initio QM/MM molecular dynamics study.Reaction pathway and free energy profile for butyrylcholinesterase-catalyzed hydrolysis of acetylcholine.Quantifying ligand-receptor interactions for gorge-spanning acetylcholinesterase inhibitors for the treatment of Alzheimer's disease.On the Influence of the Protonation States of Active Site Residues on AChE Reactivation: A QM/MM Approach.Molecular modeling evidence for His438 flip in the mechanism of butyrylcholinesterase hysteretic behavior.
P2860
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P2860
Characterization of a complete cycle of acetylcholinesterase catalysis by ab initio QM/MM modeling.
description
2008 nî lūn-bûn
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2008年の論文
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name
Characterization of a complete ...... s by ab initio QM/MM modeling.
@en
Characterization of a complete ...... s by ab initio QM/MM modeling.
@nl
type
label
Characterization of a complete ...... s by ab initio QM/MM modeling.
@en
Characterization of a complete ...... s by ab initio QM/MM modeling.
@nl
prefLabel
Characterization of a complete ...... s by ab initio QM/MM modeling.
@en
Characterization of a complete ...... s by ab initio QM/MM modeling.
@nl
P2093
P1476
Characterization of a complete ...... s by ab initio QM/MM modeling.
@en
P2093
Alexander V Nemukhin
Anna A Golubeva
Sergei D Varfolomeev
P2888
P304
P356
10.1007/S00894-008-0287-Y
P577
2008-03-15T00:00:00Z