Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. III. Molecules with partial charges at bulk phases, confined geometries and interfaces

Ahmadreza F. Ghobadi; J. Richard Elliott

doi:10.1063/1.4893966

Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. III. Molecules with partial charges at bulk phases, confined geometries and interfaces

The Journal of Chemical Physics ◽

10.1063/1.4893966 ◽

2014 ◽

Vol 141 (9) ◽

pp. 094708 ◽

Cited By ~ 3

Author(s):

Ahmadreza F. Ghobadi ◽

J. Richard Elliott

Keyword(s):

Molecular Dynamics ◽

Perturbation Theory ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Confined Geometries ◽

Partial Charges

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Intermolecular Forces and Molecular Dynamics Simulation of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry Adapted Perturbation Theory

The Journal of Physical Chemistry A ◽

10.1021/jp4005289 ◽

2013 ◽

Vol 117 (16) ◽

pp. 3507-3520 ◽

Cited By ~ 19

Author(s):

DeCarlos E. Taylor

Keyword(s):

Molecular Dynamics ◽

Perturbation Theory ◽

Molecular Dynamics Simulation ◽

Intermolecular Forces ◽

Dynamics Simulation

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Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces

The Journal of Chemical Physics ◽

10.1063/1.4886398 ◽

2014 ◽

Vol 141 (2) ◽

pp. 024708 ◽

Cited By ~ 9

Author(s):

Ahmadreza F. Ghobadi ◽

J. Richard Elliott

Keyword(s):

Molecular Dynamics ◽

Perturbation Theory ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Liquid Interfaces ◽

Confined Fluids ◽

Vapor Liquid

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Chemical structure effects on the equilibrium and under shear properties of thin films in confined geometries: A molecular dynamics simulation study

The Journal of Chemical Physics ◽

10.1063/1.469692 ◽

1995 ◽

Vol 103 (6) ◽

pp. 2157-2168 ◽

Cited By ~ 10

Author(s):

Paz Padilla

Keyword(s):

Thin Films ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Chemical Structure ◽

Dynamics Simulation ◽

Confined Geometries ◽

Shear Properties

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The Effect of Codon 31 on the Relative Affinities for the Binding of Designed 8-Alkyl-Pterins to Dihydrofolate Reductase: A Statistical Perturbation Theory and Molecular Dynamics Simulation Study

Advances in Experimental Medicine and Biology - Chemistry and Biology of Pteridines and Folates ◽

10.1007/978-1-4615-2960-6_103 ◽

1993 ◽

pp. 511-514

Author(s):

Peter L. Cummins ◽

Jill E. Gready

Keyword(s):

Molecular Dynamics ◽

Perturbation Theory ◽

Molecular Dynamics Simulation ◽

Dihydrofolate Reductase ◽

Simulation Study ◽

Dynamics Simulation ◽

Statistical Perturbation

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Molecular Dynamics Simulation for the Calibration of the OPLS Force Field Using DFT Derived Partial Charges for the Screening of Alkyl Phosphate Ligands by Studying Structure, Dynamics, and Thermodynamics

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.7b00096 ◽

2017 ◽

Vol 62 (8) ◽

pp. 2280-2295 ◽

Cited By ~ 7

Author(s):

Arya Das ◽

Pooja Sahu ◽

Sk. Musharaf Ali

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Dynamics Simulation ◽

Structure Dynamics ◽

Partial Charges ◽

Alkyl Phosphate ◽

Phosphate Ligands

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Structure formation of supercooled polymers in confined geometries -- A molecular-dynamics simulation study

The European Physical Journal E ◽

10.1140/epje/i2003-10032-8 ◽

2003 ◽

Vol 12 (1) ◽

pp. 147-151 ◽

Cited By ~ 12

Author(s):

H. Meyer ◽

J. Baschnagel

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Structure Formation ◽

Simulation Study ◽

Dynamics Simulation ◽

Confined Geometries

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Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. I. Homogeneous fluids

The Journal of Chemical Physics ◽

10.1063/1.4838457 ◽

2013 ◽

Vol 139 (23) ◽

pp. 234104 ◽

Cited By ~ 23

Author(s):

Ahmadreza F. Ghobadi ◽

J. Richard Elliott

Keyword(s):

Molecular Dynamics ◽

Perturbation Theory ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation

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Fluid–fluid coexistence in an athermal colloid–polymer mixture: thermodynamic perturbation theory and continuum molecular-dynamics simulation

Molecular Physics ◽

10.1080/00268976.2015.1047425 ◽

2015 ◽

Vol 113 (17-18) ◽

pp. 2608-2628 ◽

Cited By ~ 9

Author(s):

Julio Jover ◽

Amparo Galindo ◽

George Jackson ◽

Erich A. Müller ◽

Andrew J. Haslam

Keyword(s):

Molecular Dynamics ◽

Perturbation Theory ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Polymer Mixture ◽

Thermodynamic Perturbation Theory ◽

Thermodynamic Perturbation

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Molecular dynamics simulation with atomic partial charges update of erythtrol in water

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00199-1 ◽

1998 ◽

Vol 431 (1-2) ◽

pp. 7-15 ◽

Cited By ~ 5

Author(s):

J. Marañón ◽

J.R. Grigera

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Partial Charges

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Rotational dynamics and velocity segregation in plastic KCIO4: a molecular dynamics simulation

Molecular Physics ◽

10.1080/00268979809482256 ◽

1998 ◽

Vol 93 (5) ◽

pp. 703-711

Author(s):

F. AFFOUARD ◽

PH. DEPONDT

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Rotational Dynamics ◽

Dynamics Simulation

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