Catalytic Reaction Mechanism of Acetylcholinesterase Determined by Born−Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations

Yanzi Zhou; Shenglong Wang; Yingkai Zhang

doi:10.1021/jp104258d

Catalytic Reaction Mechanism of Acetylcholinesterase Determined by Born−Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp104258d ◽

2010 ◽

Vol 114 (26) ◽

pp. 8817-8825 ◽

Cited By ~ 73

Author(s):

Yanzi Zhou ◽

Shenglong Wang ◽

Yingkai Zhang

Keyword(s):

Molecular Dynamics ◽

Reaction Mechanism ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Catalytic Reaction ◽

Dynamics Simulations ◽

Catalytic Reaction Mechanism

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Investigation of 15-hydroxyprostaglandin dehydrogenase catalytic reaction mechanism by molecular dynamics simulations

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2018.01.012 ◽

2018 ◽

Vol 80 ◽

pp. 190-196 ◽

Cited By ~ 3

Author(s):

Belal O. Al-Najjar

Keyword(s):

Molecular Dynamics ◽

Reaction Mechanism ◽

Molecular Dynamics Simulations ◽

Catalytic Reaction ◽

Dynamics Simulations ◽

Catalytic Reaction Mechanism

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

Scientific Reports ◽

10.1038/s41598-018-37333-9 ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 3

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Thermodynamic Stability ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Magnetic States

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The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.201102138 ◽

2012 ◽

Vol 18 (18) ◽

pp. 5612-5619 ◽

Cited By ~ 25

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Active Species ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer’s Disease. Insights from Ab Initio and Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00262 ◽

2021 ◽

Author(s):

Alessandra G. Ritacca ◽

Ida Ritacco ◽

Eslam Dabbish ◽

Nino Russo ◽

Gloria Mazzone ◽

...

Keyword(s):

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Multiple Targets ◽

Dynamics Simulations

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Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys

2006 HPCMP Users Group Conference (HPCMP-UGC'06) ◽

10.1109/hpcmp-ugc.2006.1 ◽

2006 ◽

Author(s):

Mark Asta ◽

Dallas Trinkle ◽

Christopher Woodward

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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New Insights into the Jahn-Teller Effect through ab initio Quantum-Mechanical/Molecular-Mechanical Molecular Dynamics Simulations of CuII in Water

ChemPhysChem ◽

10.1002/cphc.200300659 ◽

2003 ◽

Vol 4 (9) ◽

pp. 931-943 ◽

Cited By ~ 56

Author(s):

Christian F. Schwenk ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Teller Effect ◽

Quantum Mechanical ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Dynamics Simulations

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Time-temperature-transformation and continuous-heating-transformation diagrams of GeSb2Te4 from nanosecond-long ab initio molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2016.09.011 ◽

2016 ◽

Vol 121 ◽

pp. 257-265 ◽

Cited By ~ 11

Author(s):

Kewu Bai ◽

Teck L. Tan ◽

Paulo S. Branicio ◽

Michael B. Sullivan

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Continuous Heating ◽

Temperature Transformation ◽

Transformation Diagrams ◽

Dynamics Simulations

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Composition dependence of the structure and the electronic states of liquid K-Pb alloys: ab initio molecular-dynamics simulations

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/11/28/301 ◽

1999 ◽

Vol 11 (28) ◽

pp. 5387-5398 ◽

Cited By ~ 10

Author(s):

Y Senda ◽

F Shimojo ◽

K Hoshino

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Composition Dependence ◽

Electronic States ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Structural evolution and atomic diffusion behavior in the Ce70Al10Cu20 melt under compression: A theoretical study using ab-initio molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.4993647 ◽

2017 ◽

Vol 122 (13) ◽

pp. 135106 ◽

Cited By ~ 1

Author(s):

Dongdong Li ◽

Heng Chen ◽

Xiaorui Sun ◽

Bingyan Qu ◽

Rulong Zhou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Theoretical Study ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics ◽

Atomic Diffusion ◽

Diffusion Behavior ◽

Dynamics Simulations

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