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Acta pharmaceutica (Zagreb, Croatia), ISSN 1330-0075, 03/2021, Volume 71, Issue 1, pp. 115 - 130
The glyoxalase system, particularly glyoxalase-I (GLO-I), has been approved as a potential target for cancer treatment. In this study, a set of structurally... 
zinc-binding | MM-GBMV | molecular docking | ellagic acid | glyoxalase-I | anticancer | Inspection | Chlorogenic acid | Hydrophobicity | Lead compounds | Hydrogen bonding | Optimization | Inhibitors | Acids | Ellagic acid | Computer applications | Bonding | Ionic interactions | Hydroxyl groups | zinc binding | mm-gbmv | glyoxalase-i
Journal Article
Journal of molecular structure, ISSN 0022-2860, 12/2020, Volume 1221, p. 128844
The presented article is devoted to a promising direction of organic chemistry - the synthesis of new sulfur- and nitrogen-containing thiourea and acetophenone derivatives that have physiological properties... 
Acetophenone | Biological membranes | Antioxidant effect | Computer prediction | Phenylthiourea | Heterocyclic
Journal Article
Journal of Maps, ISSN 1744-5647, 12/2020, Volume 16, Issue 2, pp. 43 - 55
... to the chemistry of protoliths. The map was used for estimating the atmospheric CO 2 consumed by the chemical weathering of silicates and carbonates... 
computer code | chemical weathering | global carbon cycle | geology | Lithology | Europe | SOILS | CLASSIFICATION | VOLCANIC-ROCKS | MODEL | BALANCE | GEOGRAPHY, PHYSICAL | FLUXES | GEOGRAPHY | europe | lithology
Journal Article
Palgrave communications, 12/2020, Volume 7, Issue 1
The modern project of creating human-like artificial intelligence (AI) started after World War II, when it was discovered that electronic computers are not... 
Computers | Artificial intelligence
Journal Article
Journal of alloys and compounds, ISSN 0925-8388, 11/2020, Volume 843, p. 155889
The energy storage density of the film capacitor is crucial for optoelectronic devices. Among various dielectrics,... 
Dielectric response | Nanofabrications | Energy storage materials | Composite materials | Thin-films | Computer simulations
Journal Article
Biochimica et biophysica acta. Biomembranes, ISSN 0005-2736, 10/2020, Volume 1862, Issue 10, p. 183380
Latent membrane protein 1 (LMP1) is a gene product of the Epstein-Barr virus (EBV), a widely spread virus present in 90–95% of the world's population. EBV can... 
LMP1 | Membrane protein | Oligomerization | Computer simulations | Transmembrane domain | EBV | Epstein-Barr virus | NMR spectroscopy | Dimerization | Latent membrane protein 1
Journal Article
Journal of alloys and compounds, ISSN 0925-8388, 10/2020, Volume 839, p. 155609
New germanate ALa9(GeO4)6O2 (A = Li, Na, K, Rb, Cs) oxyapatites, showing promise as host lattices for phosphors with emission in the visible and infrared... 
Сhemical synthesis | Point defects | Computer simulations | Optical properties | Vacancy formation | Crystal structure
Journal Article
Carbohydrate polymers, ISSN 0144-8617, 10/2020, Volume 246, p. 116655
[Display omitted] •The structure and self-assembly of the starch-g-VAc was studied in detail.•The C2 of the glucose unit was the main grafting site of... 
Grafted starch | Self-assembly | NMR | Computer simulation | Adhesive
Journal Article
by Li, R and Li, X and Li, YY and Yang, PA and Liu, JS
FRICTION, ISSN 2223-7690, 10/2020, Volume 8, Issue 5, pp. 917 - 929
Journal Article
by Chen, FF and Lai, SR and Cai, HH and Wei, ZL and Ke, HP and Chen, L and Lin, LJ
CHEMICAL PAPERS, ISSN 2585-7290, 10/2020, Volume 74, Issue 10, pp. 3641 - 3649
..., and chemical environment of molecules. The development of NMR spectroscopy has led to the awarding of many Nobel Prizes, and today NMR spectroscopy serves as an important and irreplaceable tool in physics and chemistry. Two-dimensional (2D... 
Density operator | Nuclear magnetic resonance spectroscopy | Correlation spectroscopy | Quantification | 2D NMR | CHEMISTRY, MULTIDISCIPLINARY | Dynamic structural analysis | Brain | Toolkits | Nuclear magnetic resonance--NMR | Metabolites | Computer simulation | Correlation analysis | Spectroscopic analysis | NMR spectroscopy | Two dimensional analysis | Density
Journal Article
Journal of crystal growth, ISSN 0022-0248, 09/2020, Volume 546, Issue C, p. 125794
•We employ computational models to understand chemical stress in Bridgman growth.•Significant chemical stress is produced by radial segregation of Eu dopant in... 
A2. Bridgman technique | A1. Segregation | A1. Computer simulation | A1. Chemical stress | A1. Convection | B2. Scintillator materials
Journal Article
Journal of polymers and the environment, ISSN 1566-2543, 09/2020, Volume 28, Issue 9, pp. 2523 - 2538
In this paper, four modified chitosan compounds were prepared by reaction between chitosan (CS) and carbonyl groups such as salicylaldehyde (SA), benzaldehyde... 
Carbonyl compounds | Acetanilide | Benzaldehyde | Molecular orbitals | Differential thermal analysis | Carbonyl groups | Energy gap | Adsorption | Imines | Computer applications | Copper compounds | Chemical bonds | Nickel | Cations | Chitosan | Copper | Thermodynamic properties | Surface area | Carbonyls | Metal ions
Journal Article
Science China. Earth sciences, ISSN 1674-7313, 09/2020, Volume 63, Issue 9, pp. 1366 - 1380
A three-dimensional variational (3DVAR) data assimilation (DA) system is presented here based on a size-resolved sectional aerosol model, the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC... 
Assimilation | Correlation coefficient | Computer simulation | Suspended particulate matter | Weather forecasting | Correlation coefficients | Error reduction | Pollution monitoring | Regions | Sulfur dioxide | Spatial distribution | Gaseous pollutants | Particulate matter | Aerosols | Data collection | Air pollution | Mathematical models | Carbon monoxide | Environmental monitoring | Pollutants | Nitrogen dioxide | Three dimensional models | Particulate emissions | Data assimilation
Journal Article