Browsing by Subject "Molecular dynamics"
Now showing items 1-20 of 27
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A molecular dynamics study on aminoacid-based ionic liquids
( Elsevier , 2016 , Article)The properties of aminoacid based ionic liquids are studied using classic molecular dynamic simulations. Ionic liquids comprising glycine, serine, alanine and phenyl alanine anions combined with 1-ethyl-3-methylimidazolium, ... -
Ab Initio molecular dynamics of the dissolution of oilfield pyrite scale using borax
( Elsevier B.V. , 2020 , Article)Iron sulfide scales, particularly pyrite, form in oil and gas underground tubing and surface equipment thus blocking the flow of fluids and halting production. Therefore, the development of physicochemical processes for ... -
Ab-Initio Molecular Dynamics investigation of gas adsorption on α-quartz (001) for CO2 enhanced natural gas recovery
( Elsevier B.V. , 2021 , Article)In this work, the interaction of methane and carbon dioxide on α-quartz with surface 001, with a siloxane termination (dense) surface was investigated by means of Ab-Initio Molecular Dynamics. Different temperatures were ... -
Adsorption of CO2 on Cu/SiO2 nano-catalyst: Experimental and theoretical study
( Elsevier B.V. , 2022 , Article)Copper-based silica is a promising catalyst for several reaction pathways for CO2 conversion to hydrocarbons. The activity of this catalyst in terms of conversion and product selectivity is affected by CO2 adsorption, ... -
A comparative computational approach toward pharmacological chaperones (NN-DNJ and ambroxol) on N370S and L444P mutations causing Gaucher's disease.
( Elsevier , 2019 , Book chapter)Gaucher's disease (GD) is the most commonly known lysosomal disorder that occurs due to mutations in the β-glucocerebrosidase (GBA) protein. Our previous findings (Thirumal Kumar, Eldous, Mahgoub, George Priya Doss, Zayed, ... -
Computational and modeling approaches to understand the impact of the Fabry's disease causing mutation (D92Y) on the interaction with pharmacological chaperone 1-deoxygalactonojirimycin (DGJ).
( Elsevier , 2019 , Book chapter)Fabry's disease (FD) is the second most commonly occurring lysosomal storage disorders (LSDs). The mutations in α-galactosidase A (GLA) protein were widely found to be causative for the Fabry's disease. These mutations ... -
Computational approach to unravel the impact of missense mutations of proteins (D2HGDH and IDH2) causing D-2-hydroxyglutaric aciduria 2.
( Springer US , 2018 , Article)The 2-hydroxyglutaric aciduria (2-HGA) is a rare neurometabolic disorder that leads to the development of brain damage. It is classified into three categories: D-2-HGA, L-2-HGA, and combined D,L-2-HGA. The D-2-HGA includes ... -
Computational model to analyze and characterize the functional mutations of NOD2 protein causing inflammatory disorder - Blau syndrome.
( Elsevier , 2020 , Article)Blau syndrome (BS), which affects the eyes, skin, and joints, is an autosomal dominant genetic inflammatory disorder. BS is caused by mutations in the NOD2 gene. However, there are no direct treatments, and treatment with ... -
Computational structural assessment of BReast CAncer type 1 susceptibility protein (BRCA1) and BRCA1-Associated Ring Domain protein 1 (BARD1) mutations on the protein-protein interface
( Elsevier , 2022 , Book chapter)Breast cancer type 1 susceptibility protein (BRCA1) is closely related to the BRCA2 (breast cancer type 2 susceptibility protein) and BARD1 (BRCA1-associated RING domain-1) proteins. The homodimers were formed through their ... -
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 ... -
Elucidating the role of interacting residues of the MSH2-MSH6 complex in DNA repair mechanism: A computational approach.
( Elsevier , 2019 , Article)The DNA repair system is crucial to repair the error resulting in DNA replication. MSH2-MSH6 protein complex plays a significant role in maintaining the mismatch repair mechanism. Mutations in the interface between the two ... -
Enhanced detection of volatile organic compounds (VOCs) by caffeine modified carbon nanotube junctions
( Elsevier B.V. , 2020 , Article)Detection of vapor phase analytes and gas molecules is primarily essential for numerous applications including medical diagnostic, environmental monitoring, chemical threat detection, food quality control, and chemical ... -
An extensive computational approach to analyze and characterize the functional mutations in the galactose-1-phosphate uridyl transferase (GALT) protein responsible for classical galactosemia
( Elsevier , 2019 , Article)Type I galactosemia is a very rare autosomal recessive genetic metabolic disorder that occurs because of the mutations present in the galactose-1-phosphate uridyl transferase (GALT) gene, resulting in a deficiency of the ... -
High pressure CO2 absorption studies on imidazolium-based ionic liquids: Experimental and simulation approaches
(2013 , Article)A combined experimental-computational study on the CO2 absorption on 1-butyl-3-methylimidazolium hexafluophosphate, 1-ethyl-3-methylimidazolium bis[trifluoromethylsulfonyl]imide, and 1-butyl-3-methylimidazolium ... -
In silico analysis of molecular interactions between HIV-1 glycoprotein gp120 and TNF receptors
( Elsevier , 2021 , Article)Proinflammatory microenvironmental is crucial for the Human Immunodeficiency Virus Type 1 (HIV-1) pathogenesis. The viral glycoprotein 120 (gp120) must interact with the CD4+ T cell chemokine receptor (CCR5) and a co-receptor ... -
An in silico analysis of the impact of POLE mutations on cladribine docking
( Verduci Editore srl , 2022 , Article)OBJECTIVE: Polymerase ε exonuclease (POLE) is an enzyme involved in DNA replication and may be an attractive therapeutic target in various cancers. Here we sought to model the impact of specific POLE mutations on protein ... -
Insights into choline chloride-phenylacetic acid deep eutectic solvent for CO2 absorption
( Royal Society of Chemistry , 2016 , Article)The properties of choline chloride plus phenylacetic acid deep eutectic solvents in neat liquid state and upon absorption of CO2 are analyzed using a theoretical approach combining quantum chemistry using Density Functional ... -
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. ... -
Mechanical and Electrical Properties of Styrene-Isoprene-Styrene Copolymer Doped with Expanded Graphite Nanoplatelets
( Hindawi Publishing Corporation , 2015 , Article)The molecular dynamics of a triblock copolymer and of expanded graphite nanoplatelets were investigated. Composites were prepared using the solution technique. The effects of filler addition and of filler-matrix interactions ... -
Molecular dynamics simulations to decipher the structural and functional consequences of pathogenic missense mutations in the galactosylceramidase (GALC) protein causing Krabbe's disease.
( Taylor & Francis , 2020 , Article)Krabbe disease (KD), also known as globoid cell leukodystrophy disease, is an autosomal recessive lysosomal storage genetic disorder, which is caused by the deficiecncy of galactocerebrosidase (GALC) coding gene (). This ...