Probing the Nanosecond Dynamics of a Designed Three-Stranded Beta-Sheet with a Massively Parallel Molecular Dynamics Simulation

International Journal of Molecular Sciences ◽

10.3390/ijms10031013 ◽

2009 ◽

Vol 10 (3) ◽

pp. 1013-1030 ◽

Author(s):

Vincent Voelz ◽

Edgar Luttmann ◽

Gregory Bowman ◽

Vijay Pande

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Massively Parallel ◽

Parallel Molecular Dynamics ◽

Nanosecond Dynamics

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Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation

The Journal of Chemical Physics ◽

10.1063/1.4879777 ◽

2014 ◽

Vol 140 (20) ◽

pp. 204714 ◽

Author(s):

Niall J. English ◽

Marco Lauricella ◽

Simone Meloni

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Heterogeneous Nucleation ◽

Clathrate Hydrate ◽

Dynamics Simulation ◽

Massively Parallel ◽

Parallel Molecular Dynamics

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Static and Dynamic Properties of Curved Vapour-Liquid Interfaces by Massively Parallel Molecular Dynamics Simulation

Competence in High Performance Computing 2010 ◽

10.1007/978-3-642-24025-6_7 ◽

2011 ◽

pp. 73-84

Author(s):

M. T. Horsch ◽

S. K. Miroshnichenko ◽

J. Vrabec ◽

C. W. Glass ◽

C. Niethammer ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamic Properties ◽

Dynamics Simulation ◽

Massively Parallel ◽

Liquid Interfaces ◽

Parallel Molecular Dynamics

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Massively parallel molecular-dynamics simulation of ice crystallisation and melting: The roles of system size, ensemble, and electrostatics

The Journal of Chemical Physics ◽

10.1063/1.4903786 ◽

2014 ◽

Vol 141 (23) ◽

pp. 234501 ◽

Author(s):

Niall J. English

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

System Size ◽

Dynamics Simulation ◽

Massively Parallel ◽

Parallel Molecular Dynamics

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Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms

Energies ◽

10.3390/en6063072 ◽

2013 ◽

Vol 6 (6) ◽

pp. 3072-3081 ◽

Author(s):

Niall English

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Clathrate Hydrates ◽

Dynamics Simulation ◽

Massively Parallel ◽

Parallel Molecular Dynamics ◽

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Massively parallel molecular dynamics simulation of gas permeation across porous silica membranes

Journal of Membrane Science ◽

10.1016/s0376-7388(98)00283-x ◽

1999 ◽

Vol 155 (1) ◽

pp. 1-7 ◽

Author(s):

Phillip I. Pohl ◽

Grant S. Heffelfinger

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Porous Silica ◽

Gas Permeation ◽

Dynamics Simulation ◽

Massively Parallel ◽

Silica Membranes ◽

Parallel Molecular Dynamics

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Massively parallel molecular dynamics simulation of formation of ice-crystallite precursors in supercooled water: Incipient-nucleation behavior and role of system size

Physical Review E ◽

10.1103/physreve.92.032132 ◽

2015 ◽

Vol 92 (3) ◽

Author(s):

Niall J. English ◽

John S. Tse

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercooled Water ◽

System Size ◽

Dynamics Simulation ◽

Massively Parallel ◽

Nucleation Behavior ◽

Parallel Molecular Dynamics

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Parallel molecular dynamics simulation of commercial surfactants

High-Performance Computing and Networking - Lecture Notes in Computer Science ◽

10.1007/bfb0020376 ◽

2005 ◽

pp. 223-225

Author(s):

Eamonn O'Toole ◽

Mike Surridge ◽

Colin Upstill

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Parallel Molecular Dynamics

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A simple dynamic load-balancing scheme for parallel molecular dynamics simulation on distributed memory machines

High-Performance Computing and Networking - Lecture Notes in Computer Science ◽

10.1007/bfb0100587 ◽

1999 ◽

pp. 260-269 ◽

Author(s):

Naohito Sato ◽

Jean-Marc Jézéquel

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Load Balancing ◽

Dynamic Load ◽

Distributed Memory ◽

Dynamic Load Balancing ◽

Dynamics Simulation ◽

Distributed Memory Machines ◽

Parallel Molecular Dynamics

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Atomistic damage mechanisms during hypervelocity projectile impact on AlN: A large-scale parallel molecular dynamics simulation study

Journal of the Mechanics and Physics of Solids ◽

10.1016/j.jmps.2007.11.004 ◽

2008 ◽

Vol 56 (5) ◽

pp. 1955-1988 ◽

Author(s):

Paulo S. Branicio ◽

Rajiv K. Kalia ◽

Aiichiro Nakano ◽

Priya Vashishta ◽

Fuyuki Shimojo ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Large Scale ◽

Dynamics Simulation ◽

Damage Mechanisms ◽

Projectile Impact ◽

Parallel Molecular Dynamics

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DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package

Journal of Molecular Graphics ◽

10.1016/s0263-7855(96)00043-4 ◽

1996 ◽

Vol 14 (3) ◽

pp. 136-141 ◽

Cited By ~ 1563

Author(s):

W. Smith ◽

T.R. Forester

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

General Purpose ◽

Dynamics Simulation ◽

Parallel Molecular Dynamics ◽

Simulation Package

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