Molecular Dynamics Simulation Study of the Association of Lidocainium Docusate and Its Derivatives in Aqueous Solution

David J. Smith; Jindal K. Shah; Edward J. Maginn

doi:10.1021/mp5005993

Molecular Dynamics Simulation Study of the Association of Lidocainium Docusate and Its Derivatives in Aqueous Solution

Molecular Pharmaceutics ◽

10.1021/mp5005993 ◽

2015 ◽

Vol 12 (6) ◽

pp. 1893-1901 ◽

Cited By ~ 6

Author(s):

David J. Smith ◽

Jindal K. Shah ◽

Edward J. Maginn

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation

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

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

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

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

RSC Advances ◽

10.1039/c8ra08349e ◽

2018 ◽

Vol 8 (68) ◽

pp. 38706-38714 ◽

Cited By ~ 1

Author(s):

Shi Zhibo ◽

Li Liyi ◽

Han Yong ◽

Bai Jie

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Ferric Chloride ◽

Electrostatic Field ◽

Simulation Study ◽

Dynamic Properties ◽

Md Simulations ◽

Dynamics Simulation ◽

Electrostatic Fields

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.

Molecular Dynamics Simulation Study of Lanthanide Ions Ln3+ in Aqueous Solution. Analysis of the Structure of the First Hydration Shell and of the Origin of Symmetry Fluctuations

The Journal of Physical Chemistry ◽

10.1021/j100035a007 ◽

1995 ◽

Vol 99 (35) ◽

pp. 13078-13087 ◽

Cited By ~ 66

Author(s):

Th. Kowall ◽

F. Foglia ◽

L. Helm ◽

A. E. Merbach

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Hydration Shell ◽

Lanthanide Ions ◽

Dynamics Simulation ◽

First Hydration Shell

The Influence of Trifluoromethyl Groups on the Miscibility of Fluorinated Alcohols with Water: A Molecular Dynamics Simulation Study of 1,1,1-Trifluoropropan-2-ol in Aqueous Solution

The Journal of Physical Chemistry B ◽

10.1021/jp026076u ◽

2003 ◽

Vol 107 (20) ◽

pp. 4855-4861 ◽

Cited By ~ 8

Author(s):

Marco Fioroni ◽

Klaus Burger ◽

Alan E. Mark ◽

Danilo Roccatano

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Fluorinated Alcohols ◽

Trifluoromethyl Groups

Poly(vinyl alcohol) Oligomer in Dilute Aqueous Solution: A Comparative Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp305296p ◽

2012 ◽

Vol 116 (33) ◽

pp. 10008-10019 ◽

Cited By ~ 16

Author(s):

Giulio Tesei ◽

Gaio Paradossi ◽

Ester Chiessi

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Vinyl Alcohol ◽

Dynamics Simulation ◽

Poly Vinyl Alcohol ◽

Dilute Aqueous Solution

The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study

Journal of Molecular Modeling ◽

10.1007/s00894-010-0930-2 ◽

2010 ◽

Vol 17 (10) ◽

pp. 2485-2490 ◽

Cited By ~ 2

Author(s):

Maria Cristina Donnamaria ◽

Juan Roberto de Xammar Oro

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Hydrogen Bonds ◽

Acetylsalicylic Acid ◽

Simulation Study ◽

Dynamics Simulation

Molecular Dynamics Simulation Study of the Influence of Cluster Geometry on Formation of C60 Fullerene Clusters in Aqueous Solution

Journal of Chemical Theory and Computation ◽

10.1021/ct700211y ◽

2008 ◽

Vol 4 (2) ◽

pp. 335-340 ◽

Cited By ~ 21

Author(s):

Hojin Kim ◽

Dmitry Bedrov ◽

Grant D. Smith

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

C60 Fullerene ◽

Cluster Geometry ◽

Fullerene Clusters

Adsorption of xanthate from aqueous solution by multilayer graphene oxide: an experimental and molecular dynamics simulation study

Advanced Composites and Hybrid Materials ◽

10.1007/s42114-021-00310-4 ◽

2021 ◽

Author(s):

Lin Li ◽

Meng He ◽

Yanfei Feng ◽

Hengbin Wei ◽

Xiaofang You ◽

...

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Graphene Oxide ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Multilayer Graphene