Browsing by Subject "Molecular dynamics simulations"
Now showing items 1-6 of 6
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Chapter Four Controlling cell proliferation by targeting cyclin-dependent kinase 6 using drug repurposing approach
( Elsevier , 2023 , Book chapter)Cyclin-dependent kinase 6 (CDK6) is an essential kinase in cell cycle progression, which is a viable target for inhibitors in various malignancies, including breast cancer. This study aimed to virtually screen efficient ... -
A computational model to predict the structural and functional consequences of missense mutations in O6-methylguanine DNA methyltransferase
( Elsevier , 2019 , Article)DNA repair mechanism is a process through which the cell repairs its damaged DNA. Although there are several mechanisms involved in the DNA repair mechanisms, the direct reversal method is the simplest and does not require ... -
Deep eutectic solvents on the surface of face centered cubic metals
( American Chemical Society , 2016 , Article)The properties of the deep eutectic solvent based on choline chloride and levulinic acid, for 1:2 molar ratio, on the (100) surfaces of metals with face centered cubic crystal structures (Ag, Al, and Pt) are studied using ... -
Interfacial properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid regarding CO2, SO2 and water from molecular dynamics
( Elsevier B.V. , 2016 , Article)The surface properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid, as a model of amino acid-based compounds, in contact with a vacuum, CO2, SO2 and flue gas phases are studied using molecular dynamics simulations. ... -
Physicochemical Insights on Alkylcarbonate-Alkanol Solutions
( American Chemical Society , 2016 , Article)Macroscopic properties and structuring at the molecular level of dialkylcarbonate + 1-alkanol mixed fluids have been studied as a function of alkyl chain lengths in 1-alkanol and dialkylcarbonate, mixture composition, and ... -
Properties of Dialkylcarbonate + 1-Alkanol Mixtures at the Vacuum Interface
( American Chemical Society , 2016 , Article)The properties of solutions formed by dialkylcarbonate + 1-alkanol solutions are studied using classic molecular dynamics simulations. The effects of solution composition, temperature, and dialkylcarbonate type have been ...