Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis

Jean-Luc Fattebert; Edmond Y. Lau; Brian J. Bennion; Patrick Huang; Felice C. Lightstone

doi:10.1021/acs.jctc.5b00606

Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00606 ◽

2015 ◽

Vol 11 (12) ◽

pp. 5688-5695 ◽

Cited By ~ 7

Author(s):

Jean-Luc Fattebert ◽

Edmond Y. Lau ◽

Brian J. Bennion ◽

Patrick Huang ◽

Felice C. Lightstone

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Large Scale ◽

Dynamics Simulations ◽

Electrostatic Embedding ◽

First Principles Molecular Dynamics

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A Scalable $O(N)$ Algorithm for Large-Scale Parallel First-Principles Molecular Dynamics Simulations

SIAM Journal on Scientific Computing ◽

10.1137/140956476 ◽

2014 ◽

Vol 36 (4) ◽

pp. C353-C375 ◽

Cited By ~ 4

Author(s):

Daniel Osei-Kuffuor ◽

Jean-Luc Fattebert

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Large Scale ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code

10.2172/883590 ◽

2006 ◽

Cited By ~ 14

Author(s):

F Gygi ◽

E Draeger ◽

B de Supinski ◽

R Yates ◽

F Franchetti ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Large Scale ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform using the Qbox code

ACM/IEEE SC 2005 Conference (SC'05) ◽

10.1109/sc.2005.40 ◽

2005 ◽

Cited By ~ 21

Author(s):

F. Gygi ◽

R.K. Yates ◽

J. Lorenz ◽

E.W. Draeger ◽

F. Franchetti ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Large Scale ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Large-scale first-principles molecular dynamics simulations: application to the microsolvation of biologically-relevant ions in aqueous clusters

Journal of Physics Conference Series ◽

10.1088/1742-6596/341/1/012010 ◽

2012 ◽

Vol 341 ◽

pp. 012010 ◽

Cited By ~ 1

Author(s):

Chun C Mak ◽

Denise M Koch ◽

Gilles H Peslherbe

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Large Scale ◽

Biologically Relevant ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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A Study on Electrochemical Machining Method in Ultrapure Water-First-Principles Molecular-Dynamics Simulations of Etching Process on Al(001) Cathode Surface-

Journal of the Japan Society for Precision Engineering ◽

10.2493/jjspe.69.1332 ◽

2003 ◽

Vol 69 (9) ◽

pp. 1332-1336

Author(s):

Hidekazu GOTO ◽

Kikuji HIROSE ◽

Yasushi TOMA ◽

Itsuki KOBATA ◽

Takashi INADA ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Cathode Surface ◽

Electrochemical Machining ◽

Etching Process ◽

Ultrapure Water ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp4123002 ◽

2014 ◽

Vol 118 (17) ◽

pp. 8944-8951 ◽

Cited By ~ 33

Author(s):

Patrick Huang ◽

Tuan Anh Pham ◽

Giulia Galli ◽

Eric Schwegler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Infrared Spectra ◽

First Principles ◽

Water Interface ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Anharmonic lattice dynamics ofAg2Ostudied by inelastic neutron scattering and first-principles molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.89.054306 ◽

2014 ◽

Vol 89 (5) ◽

Cited By ~ 23

Author(s):

Tian Lan ◽

Chen W. Li ◽

J. L. Niedziela ◽

Hillary Smith ◽

Douglas L. Abernathy ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Lattice Dynamics ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Anharmonic Lattice ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Structure of Liquid BaTiO3 by First-principles Molecular Dynamics Simulations

Journal of the Physical Society of Japan ◽

10.7566/jpsj.90.044604 ◽

2021 ◽

Vol 90 (4) ◽

pp. 044604

Author(s):

Tamotsu Hashimoto ◽

Hiroki Moriwake

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Dynamics Simulations ◽

Structure Of Liquid ◽

First Principles Molecular Dynamics

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Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2014.05.044 ◽

2014 ◽

Vol 140 ◽

pp. 410-417 ◽

Cited By ~ 47

Author(s):

Xiandong Liu ◽

Jun Cheng ◽

Michiel Sprik ◽

Xiancai Lu ◽

Rucheng Wang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Clay Minerals ◽

First Principles ◽

Surface Acidity ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Nature of Water Transport and Electro-Osmosis in Nafion: Insights from First-Principles Molecular Dynamics Simulations under an Electric Field

The Journal of Physical Chemistry B ◽

10.1021/jp8041878 ◽

2008 ◽

Vol 112 (37) ◽

pp. 11586-11594 ◽

Cited By ~ 41

Author(s):

Yoong-Kee Choe ◽

Eiji Tsuchida ◽

Tamio Ikeshoji ◽

Shunsuke Yamakawa ◽

Shi-aki Hyodo

Keyword(s):

Molecular Dynamics ◽

Electric Field ◽

Molecular Dynamics Simulations ◽

Water Transport ◽

First Principles ◽

Electro Osmosis ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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