تصفح حسب الموضوع "molecular dynamics"
السجلات المعروضة 1 -- 10 من 10
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Ab initio molecular dynamics investigation of CH4/CO2 adsorption on calcite: Improving the enhanced gas recovery process
( American Chemical Society , 2020 , Article)Ab initio molecular dynamics simulations of CH4 and CO2 on the calcite (104) surface have been carried out for the molecular level analysis of CO2-enhanced gas recovery process (EGR). This process takes advantage of the ... -
Comparison of potential inhibitors and targeting fat mass and obesity-associated protein causing diabesity through docking and molecular dynamics strategies.
( Wiley , 2021 , Article)Genome-wide association studies (GWAS) have identified an association between polymorphisms in the FTO gene and obesity. The FTO: rs9939609, an intronic variant, is considered a risk allele for developing diabesity in ... -
A computational method to characterize the missense mutations in the catalytic domain of GAA protein causing Pompe disease.
( Wiley , 2019 , Article)Pompe disease is an autosomal recessive lysosomal storage disease caused by acid α-glucosidase (GAA) deficiency, resulting in intralysosomal accumulation of glycogen, including cardiac, skeletal, and smooth muscle cells. ... -
Heterogeneities in Polymer Structural and Dynamic Properties in Graphene and Graphene Oxide Nanocomposites: Molecular Dynamics Simulations
( Wiley-VCH Verlag , 2017 , Article)The effect of graphene (G) and graphene oxide (GO), used as the nanofiller in polymer nanocomposites (NC), on the structural and dynamic properties of polymer chains, has been studied by means of molecular dynamics (MD) ... -
Identification of potential inhibitors against pathogenic missense mutations of PMM2 using a structure-based virtual screening approach.
( Taylor & Francis , 2019 , Article)The autosomal recessive phosphomannomutase 2-congenital disorder of glycosylation (PMM2-CDG) is characterized by defective functioning of the PMM2 enzyme, which is necessary for the conversion of mannose-6-phosphate into ... -
Insights into Tris-(2-Hydroxylethyl)methylammonium Methylsulfate Aqueous Solutions
( WILEY-VCH Verlag , 2012 , Article)We report herein a combined experimental–computational study on tris-(2-hydroxylethyl)methylammonium methylsulfate in water solutions, as a representative ionic liquid of the aqueous-solution behavior of hydroxylammonium-based ... -
An integrative bioinformatics pipeline to demonstrate the alteration of the interaction between the ALDH2*2 allele with NAD and Disulfiram.
( Wiley , 2019 , Article)Alcohol use disorder (AUD) is a multifactorial psychiatric behavior disorder. Disulfiram is the first approved drug by the Food and Drug Administration for alcohol-dependent patients, which targets the ALDH2 enzyme. Several ... -
Intercalation of ionic liquids into bentonite: Swelling and rheological behaviors
( Elsevier B.V. , 2016 , Article)In this study, direct intercalation of three different green ionic liquids (ILs) having different salt and cation sizes into bentonite interlayer is investigated. The ILs covered in this study are: 1-hexyl-3-methylimidazolium ... -
Molecular dynamics and combined docking studies for the identification of Zaire ebola virus inhibitors
( Taylor and Francis Ltd. , 2019 , Article)Ebola virus (EBOV) is a lethal human pathogen with a risk of global spread of its zoonotic infections, and Ebolavirus Zaire specifically has the highest fatality rate amongst other species. There is a need for continuous ... -
Molecular dynamics of CH4/CO2 on calcite for enhancing gas recovery
( John Wiley and Sons Inc , 2022 , Article)The effect of temperature and pressure on the adsorption of CO2 and CH4 gases on calcite (104) has been studied by means of classical molecular dynamics. The results show that carbon dioxide greatly improves methane ...