Topic
Water environment
About: Water environment is a research topic. Over the lifetime, 13384 publications have been published within this topic receiving 125138 citations.
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TL;DR: The results show that there exist different interaction modes between RT and ligands and different specific interactions with some residues, and the higher binding affinity of the most potent inhibitor in the series of molecules under study is favoured by electrostatic interactions and solvation contribution.
Abstract: Molecular dynamics (MD) simulations in water environment were carried out on the HIV-1 reverse transcriptase (RT), and its complexes with one representative of each of three series of inhibitors: 2-amino-6-arylsulphonylbenzonitriles and their thio and sulphinyl congeners. Molecular Mechanics Generalized Born Surface Area (MM-GBSA) was used to calculate the binding free energy based on the obtained MD trajectories. Calculated energies are correlated to activity. A comparison of interaction modes, binding free energy, contributions of the residues to the binding free energy and H-bonds was carried out with the average structures. The results show that there exist different interaction modes between RT and ligands and different specific interactions with some residues. The higher binding affinity of the most potent inhibitor in the series of molecules under study is favoured by electrostatic interactions and solvation contribution.
42 citations
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TL;DR: Groundwater was mostly enriched in the analysed compounds and consequently SGD has been recognized as an important source of identified pharmaceutical and caffeine residues to the Bay of Puck, which is an active groundwater discharge area.
42 citations
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TL;DR: The photocatalytic UV/TiO2 process shows promise in arresting the release of MAT and its intermediate derivatives into the water environment.
42 citations
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TL;DR: This work proposes a hybrid model based on a long short-term memory-based encoder-decoder neural network and a Savitzky-Golay filter that can investigate nonlinear characteristics in a complicated water environment.
42 citations
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TL;DR: A bifunctionalized magnetic mesoporous silica (NZVI-SH-HMS) material with thiol and nanometer zero-valent iron immobilized on the surface was synthesized at ambient temperature by gel-sol and wet impregnation methods, which was successfully used to remove lead and cadmium ions from aqueous solution as discussed by the authors.
42 citations