Solvation Structure of 1,3-Butanediol in Aqueous Binary Solvents with Acetonitrile, 1,4-Dioxane, and Dimethyl Sulfoxide Studied by IR, NMR, and Molecular Dynamics Simulation

2017 ◽  
Vol 121 (18) ◽  
pp. 4864-4872 ◽  
Author(s):  
Toshiyuki Takamuku ◽  
Yasuhito Higuma ◽  
Masaru Matsugami ◽  
Takahiro To ◽  
Tatsuya Umecky
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dimethyl Sulfoxide ◽  
Dynamics Simulation ◽  
Binary Solvents ◽  
Solvation Structure

Solvation of cholesterol in different solvents: a molecular dynamics simulation study

2020 ◽  
Vol 22 (3) ◽  
pp. 1154-1167 ◽  
Author(s):  
Khair Bux ◽  
Syed Tarique Moin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dimethyl Sulfoxide ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dynamical Properties ◽  
Dynamics Simulations

Molecular dynamics simulations were applied to an isolated cholesterol immersed in four different solvents of varying polarity, such as water, methanol, dimethyl sulfoxide and benzene, to gain insights into the structural and dynamical properties.

Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation

2011 ◽  
Vol 7 (6) ◽  
pp. 1951-1961 ◽  
Author(s):  
Martina Mangold ◽  
Leslie Rolland ◽  
Francesca Costanzo ◽  
Michiel Sprik ◽  
Marialore Sulpizi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Dynamics Simulation ◽  
Pka Values ◽  
Solvation Structure
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