scispace - formally typeset
Search or ask a question
Topic

Water environment

About: Water environment is a research topic. Over the lifetime, 13384 publications have been published within this topic receiving 125138 citations.


Papers
More filters
Journal ArticleDOI
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

Journal ArticleDOI
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

Journal ArticleDOI
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

Journal ArticleDOI
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

Journal ArticleDOI
Shuangli Li1, Shiqi Li1, Nuan Wen1, Dong Wei1, Yongfang Zhang1 
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


Network Information
Related Topics (5)
Environmental pollution
100.4K papers, 1.1M citations
80% related
Sustainable development
101.4K papers, 1.5M citations
78% related
Wastewater
92.5K papers, 1.2M citations
77% related
Agriculture
80.8K papers, 1.3M citations
73% related
Ecosystem
25.4K papers, 1.2M citations
71% related
Performance
Metrics
No. of papers in the topic in previous years
YearPapers
202239
2021932
2020869
2019980
20181,015
2017916