Virtual screening for environmental pollutants: Structure-activity relationships applied to a database of industrial chemicals. Environmental Toxicology and Chemistry 25(4): 1178-1183.Oberg, T. Virtual Screening for Environmental Pollutants: Structure-Activity Relationships Applied to a Database of ...
Progress in the discovery of new materials has been accelerated by the development of reliable quantum-mechanical approaches to crystal structure prediction. The properties of a material depend very sensitively on its structure; therefore, structure pred
All NeuralPLexer results shown in this figure are obtained using the LSA-SDE sampler and are based on the structure with the highest average protein pLDDT among the 8 generated structures for each prediction target. Supplementary information Supplementary Information Supplementary results and discussions ...
Virtual screening for environmental pollutants: Structure-activity relationships applied to a database of industrial chemicals. Environmental Toxicology and Chemistry 25(4): 1178-1183.Oberg, T. Virtual Screening for Environmental Pollutants: Structure-Activity Relationships Applied to a Database of ...
2.1. Chemistry We systematically exploited structure–activity relationship (SAR) within 2-aryl-2-(pyridin-2-yl)acetamide series by dividing the scaffold into three subunits (Fig. 1B). First, we varied the aromatic portion of the molecule by changing substitution patterns of the benzene ring or...
20卷3捌200l5结构化学(JIEGOUHUAXUE)Vol20’No3l9l～l94SynthesisandCrystalStructureofN-[1一f4-Chloropheny1)l1,4-dihydro-4-axe一6-methylpyridazine-3-carbony1]-N'-benzoylhydrazine*ZOUXia.JuanWENGLin.HongJ1NGui-Ⅵ产WANGHong—Gen(InstituteofElemento—OrganicChemistry,StateKeyLaboratoryofElemento—Organic...
Plants are sprayed and dusted with chemicals for numerous reasons. Some of the chemicals applied to plants exert their influence simply by remaining on the foliage surface; others must be absorbed and perhaps translocated before their activity is realize
The tenet of structural biology that function follows form had its seeds in the monograph by C. B. Anfinsen, The Molecular Basis of Evolution (Anfinsen, 1959), wherein he stated “Protein chemists naturally feel that the most likely approach to the under
htreensBhsioatyu3laddt5e/b2rosatnahtd77B779a9..344d ee3VV/2,aaannrdde assigned 794.6 eV 794.6 eV to the perovskite structure of are usually associated with Ba increases with the increase in Nd concentration, suggesting that Ba vacancy would boost with the introduction of Nd ...
degree of model confidence in AlphaFold2 (pLDDT < 50), while the majority of the structure enjoys a high degree of confidence (very high (pLDDT > 90)), with few exceptions scattered across (Fig.2b). Figure 2 (a) Superimposed structures of STAT3, I-TASSER-generated structure is...