Influence on ferric chloride aqueous solution caused by external electrostatic field: a molecular dynamics simulation study

A detailed analysis of structural properties and dynamic properties of ferric chloride aqueous solution under external electrostatic fields with different intensities was performed by molecular dynamics (MD) simulations.

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Effects of Urea, Tetramethyl Urea, and TrimethylamineN-Oxide on Aqueous Solution Structure and Solvation of Protein Backbones: A Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp9084926 ◽

2010 ◽

Vol 114 (1) ◽

pp. 557-568 ◽

Cited By ~ 128

Author(s):

Haiyan Wei ◽

Yubo Fan ◽

Yi Qin Gao

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Solution Structure ◽

Dynamics Simulation ◽

Protein Backbones

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Adsorption of uranyl ions from its aqueous solution by functionalized carbon nanotubes: A molecular dynamics simulation study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.111569 ◽

2019 ◽

Vol 294 ◽

pp. 111569 ◽

Cited By ~ 2

Author(s):

Manish Chopra ◽

Niharendu Choudhury

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Uranyl Ions ◽

Functionalized Carbon Nanotubes

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Conformational and intermolecular structure of stereoregular isomers of poly(acrylic acid) (PAA) and Na+-poly(acrylate) polyelectrolyte (Na+-PAA) in dilute aqueous solution: a molecular dynamics simulation study

Molecular Simulation ◽

10.1080/08927022.2020.1846036 ◽

2020 ◽

Vol 46 (18) ◽

pp. 1483-1499

Author(s):

Yogendra Kumar ◽

Abhishek K. Gupta ◽

Upendra Natarajan

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Acrylic Acid ◽

Simulation Study ◽

Dynamics Simulation ◽

Dilute Aqueous Solution ◽

Poly Acrylic Acid

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Molecular dynamics simulation study of the static and dynamic properties of a model colloidal suspension with explicit solvent

Molecular Simulation ◽

10.1080/08927022.2015.1066505 ◽

2015 ◽

Vol 42 (6-7) ◽

pp. 511-521 ◽

Cited By ~ 3

Author(s):

S.D.W. Hannam ◽

P.J. Daivis ◽

G. Bryant

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamic Properties ◽

Colloidal Suspension ◽

Dynamics Simulation ◽

Explicit Solvent

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Effect of conjugated (EK)10 peptide on structural and dynamic properties of ubiquitin protein: a molecular dynamics simulation study

Journal of Materials Chemistry B ◽

10.1039/d0tb00664e ◽

2020 ◽

Vol 8 (31) ◽

pp. 6934-6943

Author(s):

Qing Shao

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamic Properties ◽

Protein A ◽

Dynamics Simulation ◽

Allosteric Effect ◽

Peptide Conjugation ◽

The Stability

Peptide conjugation modulates the stability and biological acitivty of proteins via the allosteric effect.

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Methanol diffusion in zeolite HY: a combined quasielastic neutron scattering and molecular dynamics simulation study

Physical Chemistry Chemical Physics ◽

10.1039/c6cp01151a ◽

2016 ◽

Vol 18 (26) ◽

pp. 17294-17302 ◽

Cited By ~ 19

Author(s):

Alexander J. O'Malley ◽

Victoria García Sakai ◽

Ian P. Silverwood ◽

Nikolaos Dimitratos ◽

Stewart F. Parker ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Simulation Study ◽

Md Simulations ◽

Dynamics Simulation ◽

Quasielastic Neutron ◽

Quasielastic Neutron Scattering

The diffusion of methanol in zeolite HY is studied using tandem quasielastic neutron scattering (QENS) experiments and molecular dynamics (MD) simulations at 300–400 K.

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