Adsorption Behavior of Surfactant on Lignite Surface: A Comparative Experimental and Molecular Dynamics Simulation Study

He, Meng; Zhang, Wei; Cao, Xiaoqiang; You, Xiaofang; Li, Lin

doi:10.3390/ijms19020437

Cited by 38 publications

(12 citation statements)

References 34 publications

(32 reference statements)

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“…One study in humans showed that GPR39 levels were significantly reduced in the hippocampus and cortex of suicide victims (45). The highest levels of Zn 2ϩ in the body are in the prostate and seminal fluid (46), and GPR39 is differentially expressed in normal versus malignant prostate cells, where it regulates cell growth and proliferation (10,12,13), potentially contributing to the association with benign prostate hyperplasia observed in the present work. Finally, the observation that individuals heterozygous for rare variants in GPR39 have a significant association with diseases of hair and hair follicles should be considered in light of a recent study that found that GPR39 marks a class of stem cells in the sebaceous gland and contributes to wound healing in mice (47).…”

Section: Discussionsupporting

confidence: 50%

“…Many of the GPCRs have no known agonist, and their dominant signaling pathways have not been characterized (Table 1). We therefore chose to focus on GPR39, the Zn 2ϩ receptor, which has been characterized in cellular and knockout mouse models and for which both agonist and dominant signaling pathways are known (12,13).…”

Section: Missense and Synonymous Variants Alter Gpcr Function Gpr39 Cmentioning

confidence: 99%

“…Third, GPR39 is activated by extracellular Zn 2ϩ and is coupled to inositol phosphate production (10,11), permitting straightforward functional analyses. Finally, we have only a rudimentary understanding of the role(s) of GPR39 in human physiology, despite its broad expression and multiple cellular functions (12,13); thus, results may provide insights into the contribution(s) of GPR39 variation to disease. Our results demonstrate the validity of combined computational and functional approaches to provide important insights into the clinical contributions of orphan and understudied GPCRs, and focus attention on the importance of rare synonymous variants for identifying disease associations.…”

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confidence: 99%

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Rare-variant pathogenicity triage and inclusion of synonymous variants improves analysis of disease associations of orphan G protein–coupled receptors

Dershem

Metpally

Jeffreys

et al. 2019

Journal of Biological Chemistry

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The pace of deorphanization of G protein-coupled receptors (GPCRs) has slowed, and new approaches are required. Small molecule targeting of orphan GPCRs can potentially be of clinical benefit even if the endogenous receptor ligand has not been identified. Many GPCRs lack common variants that lead to reproducible genome-wide disease associations, and rare-variant approaches have emerged as a viable alternative to identify disease associations for such genes. Therefore, our goal was to prioritize orphan GPCRs by determining their associations with human diseases in a large clinical population. We used sequence kernel association tests to assess the disease associations of 85 orphan or understudied GPCRs in an unselected cohort of 51,289 individuals. Using rare loss-of-function variants, missense variants predicted to be pathogenic or likely pathogenic, and a subset of rare synonymous variants that cause large changes in local codon bias as independent data sets, we found strong, phenome-wide disease associations shared by two or more variant categories for 39% of the GPCRs. To validate the bioinformatics and sequence kernel association test analyses, we functionally characterized rare missense and synonymous variants of GPR39, a family A GPCR, revealing altered expression or Zn 2؉-mediated signaling for members of both variant classes. These results support the utility of rare variant analyses for identifying disease associations for GPCRs that lack impactful common variants. We highlight the importance of rare synonymous variants in human physiology and argue for their routine inclusion in any comprehensive analysis of genomic variants as potential causes of disease. The superfamily of G protein-coupled receptors (GPCRs) 3 translates extracellular signals from light, metabolites, and hormones into cellular changes, which makes them the targets of a significant fraction of drugs currently on the market (1). Genome-wide association studies (GWASs) on common variants in GPCRs have begun to identify their contributions to various disease processes (2, 3). However, many GPCRs lack functionally important common variants, and alternate strategies are needed to understand their roles in human physiology. Recently, sequence kernel association tests (SKATs) have been applied to rare variants to assess disease associations. Initial approaches binned all rare variants in a genomic region or gene (4, 5), but current methods group the rare variants most likely to contribute to disease associations or aggregate variants based on domain or family structures (6, 7). Large-scale studies of orphan or understudied GPCRs to characterize natural genetic variation in the human population can provide insights into the biological function and/or potential causal contributions to disease processes (8). The Dis-covEHR collaboration represents a tremendous resource (9) because whole exome sequences can be linked to the electronic health record (EHR) in a deidentified manner. Here we used whole exome sequences and clinical information from 51...

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Section: Discussionsupporting

confidence: 50%

Section: Missense and Synonymous Variants Alter Gpcr Function Gpr39 Cmentioning

confidence: 99%

mentioning

confidence: 99%

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Rare-variant pathogenicity triage and inclusion of synonymous variants improves analysis of disease associations of orphan G protein–coupled receptors

Dershem

Metpally

Jeffreys

et al. 2019

Journal of Biological Chemistry

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“…The different adsorption behavior of collectors on the surface of Bulianta coal will affect the diffusion behavior of water molecules on the surface of coal. This diffusion behavior can be reflected by the mean square displacement (MSD) and diffusion coefficient (d) of water molecules on (modified) coal surface [ 31 , 32 , 33 ].…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Construction of Molecular Model and Adsorption of Collectors on Bulianta Coal

et al. 2020

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To study the effects of different oxygen functional groups on the quality of flotation clean low-rank coal, two kinds of collectors with different oxygen-containing functional groups, methyl laurate, and dodecanol, were selected and their flotation behaviors were investigated. The Bulianta coal was the typical sub-bituminous coal in China, and the coal molecular model of which was constructed based on proximate analysis, ultimate analysis, 13C-NMR, and XPS. The chemical structure model of the coal molecule was optimized, and the periodic boundary condition was added via the method of molecular dynamics methods. The different combined systems formed by collectors, water, and a model surface of Bulianta coal have been studied using molecular dynamics simulation. The simulation results of dodecanol and methyl laurate on the surface of Bulianta coal show that dodecanol molecules are not evenly adsorbed on the surface of coal, and have higher adsorption capacity near carboxyl and hydroxyl groups, but less adsorption capacity near carbonyl and ether bonds. Methyl laurate can completely cover the oxygen-containing functional groups on the coal surface. Compared with dodecanol, methyl laurate can effectively improve the hydrophobicity of the Bulianta coal surface, which is consistent with the results of the XPS test and the flotation test.

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“…The adsorption of collectors on the sub-bituminous coal surface will affect the diffusion behavior of water molecules on the coal surface, which can be reflected by the mean square displacement (MSD) and the self-diffusion coefficient (D). MSD can quantify the diffusion strength of the water molecule on the coal surface with time [28][29][30]:…”

Section: Mobility Of Water Molecules Before and After The Adsorption Of Collectorsmentioning

confidence: 99%

Adsorption Behavior of Methyl Laurate and Dodecane on the Sub-Bituminous Coal Surface: Molecular Dynamics Simulation and Experimental Study

Zhang

Liu

et al. 2019

Minerals

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Biodiesel was found to be a more effective collector on low-rank coal flotation than the common oily collectors (diesel and kerosene) in previous research. However, the micro-adsorption behavior of these collectors on the coal surface remains to be further explored. In the present work, the adsorption behavior of methyl laurate and dodecane, representing biodiesel and common oily collectors, was investigated using experimental and molecular dynamics (MD) simulation methods. The results of MD simulations showed that dodecane was difficult to diffuse on the surface of sub-bituminous coal and formed a spherical structure on the surface of sub-bituminous coal. Methyl laurate was adsorbed on the surface of coal via the head group (ester group), while the tail group (alkyl chain) was exposed to a liquid environment, forming a wider network structure on the coal surface. The above results, mainly attributed to methyl laurate, had a higher interaction with the sub-bituminous surface compared to dodecane. The self-diffusion coefficient results showed that the aggregate configurations of methyl laurate cause higher water mobility, which was more conducive to enhancing the hydrophobicity of the coal surface. The adhesion efficiency measurement and X-ray photoelectron spectrometer (XPS) analysis confirmed that methyl laurate could cover more oxygen-containing functional groups on the coal surface than dodecane, thus enhancing the hydrophobicity of coal. The results of simulations conformed to the experimental results.

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Adsorption Behavior of Surfactant on Lignite Surface: A Comparative Experimental and Molecular Dynamics Simulation Study

Cited by 38 publications

References 34 publications

Rare-variant pathogenicity triage and inclusion of synonymous variants improves analysis of disease associations of orphan G protein–coupled receptors

Rare-variant pathogenicity triage and inclusion of synonymous variants improves analysis of disease associations of orphan G protein–coupled receptors

Construction of Molecular Model and Adsorption of Collectors on Bulianta Coal

Adsorption Behavior of Methyl Laurate and Dodecane on the Sub-Bituminous Coal Surface: Molecular Dynamics Simulation and Experimental Study

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