Counterion Effects on Aggregate Structure of 12-Hydroxystearate Salts in Hexane: A Quantum Mechanical and Molecular Dynamics Simulation Study

Ryan Gordon; Spencer T. Stober; Cameron F. Abrams

doi:10.1021/acs.jpcb.8b08477

Counterion Effects on Aggregate Structure of 12-Hydroxystearate Salts in Hexane: A Quantum Mechanical and Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b08477 ◽

2018 ◽

Vol 123 (2) ◽

pp. 534-541

Author(s):

Ryan Gordon ◽

Spencer T. Stober ◽

Cameron F. Abrams

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Aggregate Structure

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Lithium(I) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation study

Chemical Physics Letters ◽

10.1016/j.cplett.2014.11.066 ◽

2015 ◽

Vol 619 ◽

pp. 158-162 ◽

Cited By ~ 10

Author(s):

Niko Prasetyo ◽

Lorenz R. Canaval ◽

Karna Wijaya ◽

Ria Armunanto

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Liquid Ammonia ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Charge Field ◽

Mechanical Charge

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Hydration of Closely Related Manganese and Magnesium Porphyrins in Aqueous Solutions: Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.9b07639 ◽

2019 ◽

Vol 123 (50) ◽

pp. 10769-10779

Author(s):

Zobia Naz ◽

Syed Tarique Moin ◽

Thomas S. Hofer

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Aqueous Solutions ◽

Ab Initio ◽

Simulation Study ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Charge Field ◽

Mechanical Charge

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Lability of the First Solvation Shell of Silver Cations in Liquid Ammonia: A Quantum Mechanical Charge Field Molecular Dynamics Simulation Study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2022.118517 ◽

2022 ◽

pp. 118517

Author(s):

Niko Prasetyo ◽

Yuniawan Hidayat

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Liquid Ammonia ◽

Solvation Shell ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Charge Field ◽

Silver Cations ◽

Mechanical Charge

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A molecular dynamics simulation study with a combined quantum mechanical and molecular mechanical potential energy function: Solvation effects on the conformational equilibrium of dimethoxyethane

The Journal of Chemical Physics ◽

10.1063/1.468699 ◽

1995 ◽

Vol 102 (4) ◽

pp. 1722-1730 ◽

Cited By ~ 48

Author(s):

Haiyan Liu ◽

Florian Müller‐Plathe ◽

Wilfred F. van Gunsteren

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Potential Energy ◽

Simulation Study ◽

Energy Function ◽

Conformational Equilibrium ◽

Potential Energy Function ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Solvation Effects

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Molecular dynamics simulation study of the response of polyurea to a shock

10.26226/morressier.5f5f8e69aa777f8ba5bd5f91 ◽

2020 ◽

Author(s):

Manva Manva

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation

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Salient Structural Features of Human Lemur Tyrosine Kinase 3 (LMTK3) Domain from Molecular Dynamics Simulation Study

Current Biotechnology ◽

10.2174/2213529404666180125161856 ◽

2018 ◽

Vol 7 (4) ◽

pp. 309-316

Author(s):

Himakshi Sarma ◽

Venkata Satish Kumar Mattaparthi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Tyrosine Kinase ◽

Simulation Study ◽

Structural Features ◽

Dynamics Simulation

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Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+⋯BeH2

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.035 ◽

2005 ◽

Vol 410 (1-3) ◽

pp. 54-58 ◽

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Author(s):

Aiko Hayashi ◽

Motoyuki Shiga ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Path Integral ◽

Simulation Study ◽

Dynamics Simulation ◽

Dihydrogen Bond

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Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: A molecular dynamics simulation study

Physical Review E ◽

10.1103/physreve.70.011804 ◽

2004 ◽

Vol 70 (1) ◽

Cited By ~ 11

Author(s):

Dmitry Bedrov ◽

Grant D. Smith ◽

Wolfgang Paul

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Pressure Dependence ◽

Structure Factor ◽

Dynamics Simulation

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Regimes of Flow over Complex Structures of Endothelial Glycocalyx: A Molecular Dynamics Simulation Study

Scientific Reports ◽

10.1038/s41598-018-24041-7 ◽

2018 ◽

Vol 8 (1) ◽

Cited By ~ 6

Author(s):

Xi Zhuo Jiang ◽

Muye Feng ◽

Yiannis Ventikos ◽

Kai H. Luo

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Endothelial Glycocalyx ◽

Complex Structures

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Molecular dynamics simulation study of the effect of a strong electric field on the structure of a poly(oxyethylene) chain in explicit solvents

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116622 ◽

2021 ◽

pp. 116622

Author(s):

Šárka Dědičová ◽

Jan Dočkal ◽

Filip Moučka ◽

Jan Jirsák

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Electric Field ◽

Simulation Study ◽

Strong Electric Field ◽

Dynamics Simulation

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