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Histology. Cytology --- General biochemistry --- Biochemistry --- Cell Biology --- Life Sciences --- Biology --- Cytochemistry. --- Cell organelles. --- Fluorescence. --- Histocytochemistry. --- Cell Membrane. --- Fluorescence Polarization. --- Membrane Fluidity. --- Receptors, Cholinergic. --- Human biochemistry --- Biomembranes --- Cytochemistry --- Periodicals --- Cell organelles --- Biochemistry.

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International trade is highly affected by mycotoxin contaminations, which result in an annual 5% to 10% loss of global crop production. In the last decade, the mycotoxin scenario has been complicated by the progressive understanding—alongside emerging mycotoxins—of the parallel presence of modified (masked and conjugated) forms, in addition to the previously free known ones. The present Toxins Special Issue presents original research papers and reviews that deal with the fates of all these forms of mycotoxins with respect to aspects that cover traditional and industrial food processing, yearly grain campaign peculiar conditions and management, novel analytical solutions, consumer exposure, and biomarker-assessment directions. It gives a taste of an exciting scientific field that has several implications for our daily life because (i) it covers our diet practically and from every point of view, (ii) it intersects with our culinary uses and customs, but also industrial production processes, and (iii) it involves a careful evaluation of costs and benefits and a constant and continuous improvement of mycotoxin mitigation strategies.

Research & information: general --- mycotoxin --- milling --- bran --- semolina --- cooking --- dietary exposure --- aflatoxins --- alkaline --- hydrolyzed fumonisins --- fumonisins --- food processing --- maize --- masa --- matrix-associated mycotoxins --- modified mycotoxins --- tortillas --- mycotoxins --- trichothecenes --- thermal degradation --- decontamination --- mass spectrometry --- detoxification --- design of experiment --- LC-MS/MS --- Ochratoxin A --- 2'R-ochratoxin A --- 14(R)-ochratoxin A --- coffee --- degradation --- processing --- roasting --- masked mycotoxins --- emerging mycotoxins --- Fusarium --- Serbia --- fluorescence polarization immunoassay --- T-2 toxin --- HT-2 toxin --- T-2 glucoside --- HT-2 glucoside --- wheat --- validation study --- screening method --- deoxynivalenol --- children --- adolescents --- pregnant women --- vegetarians --- biomonitoring --- acrylamide --- multiple mitigation strategies --- design of experiments --- bakery food processing --- biscuits --- Fusarium toxins --- beer --- malt --- risk assessment --- deoxynivalenol-3-glucoside --- conversion --- Chinese steamed bread --- mycotoxin --- milling --- bran --- semolina --- cooking --- dietary exposure --- aflatoxins --- alkaline --- hydrolyzed fumonisins --- fumonisins --- food processing --- maize --- masa --- matrix-associated mycotoxins --- modified mycotoxins --- tortillas --- mycotoxins --- trichothecenes --- thermal degradation --- decontamination --- mass spectrometry --- detoxification --- design of experiment --- LC-MS/MS --- Ochratoxin A --- 2'R-ochratoxin A --- 14(R)-ochratoxin A --- coffee --- degradation --- processing --- roasting --- masked mycotoxins --- emerging mycotoxins --- Fusarium --- Serbia --- fluorescence polarization immunoassay --- T-2 toxin --- HT-2 toxin --- T-2 glucoside --- HT-2 glucoside --- wheat --- validation study --- screening method --- deoxynivalenol --- children --- adolescents --- pregnant women --- vegetarians --- biomonitoring --- acrylamide --- multiple mitigation strategies --- design of experiments --- bakery food processing --- biscuits --- Fusarium toxins --- beer --- malt --- risk assessment --- deoxynivalenol-3-glucoside --- conversion --- Chinese steamed bread

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Protein–ligand interactions play a fundamental role in most major biological functions. The number and diversity of small molecules that interact with proteins, whether naturally or not, can quickly become overwhelming. They are as essential as amino acids, nucleic acids or membrane lipids, enabling a large number of essential functions. One need only think of carbohydrates or even just ATP to be certain. They are also essential in drug discovery. With the increasing structural information of proteins and protein–ligand complexes, molecular modelling, molecular dynamics, and chemoinformatics approaches are often required for the efficient analysis of a large number of such complexes and to provide insights. Similarly, numerous computational approaches have been developed to characterize and use the knowledge of such interactions, which can lead to drug candidates. "Recent Developments on Protein–Ligand Interactions: From Structure, Function to Applications" was dedicated to the different aspect of protein–ligand analysis and/or prediction using computational approaches, as well as new developments dedicated to these tasks. It will interest both specialists and non-specialists, as the presented studies cover a very large spectra in terms of methodologies and applications. It underlined the variety of scientific area linked to these questions, i.e., chemistry, biology, physics, informatics, bioinformatics, structural bioinformatics and chemoinformatics.

Research & information: general --- Biology, life sciences --- Biochemistry --- pimaricin thioesterase --- protein-substrate interaction --- macrocyclization --- molecular dynamics (MD) simulation --- pre-reaction state --- folate --- folate receptor --- peptide conjugation --- click reaction --- biolayer interferometry --- acetylcholinesterase --- resistance --- organophosphorus --- pesticides --- molecular modeling --- lepidopterous --- insects --- conserved patterns --- similarity --- 3D-patterns --- epigenetics --- protein-RNA interaction --- RRM domain inhibitor --- NMR fragment-based screening --- TDP-43 --- galectin-1 --- gulopyranosides --- fluorescence polarization --- benzamide --- selective --- phospholipase C gamma 1 --- SLP76 --- virtual screening --- pharmacophore mapping --- molecular docking --- molecular dynamics --- caspase inhibition --- protein-ligand binding free energy --- Monte Carlo sampling --- docking and scoring --- molecular conformational sampling --- procollagen C-proteinase enhancer-1 --- glycosaminoglycans --- computational analysis of protein-glycosaminoglycan interactions --- calcium ions --- fragment-based docking --- protein–ligand analysis --- drug discovery and design --- structure–activity relationships --- bioremediation --- High Energy Molecules --- HMX --- protein design --- nitroreductase --- flavoprotein --- substrate specificity --- pharmacophore --- secretoglobin --- odorant-binding protein --- chemical communication --- pheromone --- N-phenyl-1-naphthylamine --- in silico docking --- protein–ligand interactions --- 2D interaction maps --- ligand-binding assays --- protein-ligand complexes --- dataset --- clustering --- structural alignment --- refinement --- PD-1/PD-L1 --- immune checkpoint inhibitors --- biphenyl-conjugated bromotyrosine --- amino acid conjugation --- amino-X --- in silico simulation --- IC50 --- pimaricin thioesterase --- protein-substrate interaction --- macrocyclization --- molecular dynamics (MD) simulation --- pre-reaction state --- folate --- folate receptor --- peptide conjugation --- click reaction --- biolayer interferometry --- acetylcholinesterase --- resistance --- organophosphorus --- pesticides --- molecular modeling --- lepidopterous --- insects --- conserved patterns --- similarity --- 3D-patterns --- epigenetics --- protein-RNA interaction --- RRM domain inhibitor --- NMR fragment-based screening --- TDP-43 --- galectin-1 --- gulopyranosides --- fluorescence polarization --- benzamide --- selective --- phospholipase C gamma 1 --- SLP76 --- virtual screening --- pharmacophore mapping --- molecular docking --- molecular dynamics --- caspase inhibition --- protein-ligand binding free energy --- Monte Carlo sampling --- docking and scoring --- molecular conformational sampling --- procollagen C-proteinase enhancer-1 --- glycosaminoglycans --- computational analysis of protein-glycosaminoglycan interactions --- calcium ions --- fragment-based docking --- protein–ligand analysis --- drug discovery and design --- structure–activity relationships --- bioremediation --- High Energy Molecules --- HMX --- protein design --- nitroreductase --- flavoprotein --- substrate specificity --- pharmacophore --- secretoglobin --- odorant-binding protein --- chemical communication --- pheromone --- N-phenyl-1-naphthylamine --- in silico docking --- protein–ligand interactions --- 2D interaction maps --- ligand-binding assays --- protein-ligand complexes --- dataset --- clustering --- structural alignment --- refinement --- PD-1/PD-L1 --- immune checkpoint inhibitors --- biphenyl-conjugated bromotyrosine --- amino acid conjugation --- amino-X --- in silico simulation --- IC50

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• Reference Manager
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Protein–ligand interactions play a fundamental role in most major biological functions. The number and diversity of small molecules that interact with proteins, whether naturally or not, can quickly become overwhelming. They are as essential as amino acids, nucleic acids or membrane lipids, enabling a large number of essential functions. One need only think of carbohydrates or even just ATP to be certain. They are also essential in drug discovery. With the increasing structural information of proteins and protein–ligand complexes, molecular modelling, molecular dynamics, and chemoinformatics approaches are often required for the efficient analysis of a large number of such complexes and to provide insights. Similarly, numerous computational approaches have been developed to characterize and use the knowledge of such interactions, which can lead to drug candidates. "Recent Developments on Protein–Ligand Interactions: From Structure, Function to Applications" was dedicated to the different aspect of protein–ligand analysis and/or prediction using computational approaches, as well as new developments dedicated to these tasks. It will interest both specialists and non-specialists, as the presented studies cover a very large spectra in terms of methodologies and applications. It underlined the variety of scientific area linked to these questions, i.e., chemistry, biology, physics, informatics, bioinformatics, structural bioinformatics and chemoinformatics.

pimaricin thioesterase --- protein-substrate interaction --- macrocyclization --- molecular dynamics (MD) simulation --- pre-reaction state --- folate --- folate receptor --- peptide conjugation --- click reaction --- biolayer interferometry --- acetylcholinesterase --- resistance --- organophosphorus --- pesticides --- molecular modeling --- lepidopterous --- insects --- conserved patterns --- similarity --- 3D-patterns --- epigenetics --- protein-RNA interaction --- RRM domain inhibitor --- NMR fragment-based screening --- TDP-43 --- galectin-1 --- gulopyranosides --- fluorescence polarization --- benzamide --- selective --- phospholipase C gamma 1 --- SLP76 --- virtual screening --- pharmacophore mapping --- molecular docking --- molecular dynamics --- caspase inhibition --- protein-ligand binding free energy --- Monte Carlo sampling --- docking and scoring --- molecular conformational sampling --- procollagen C-proteinase enhancer-1 --- glycosaminoglycans --- computational analysis of protein-glycosaminoglycan interactions --- calcium ions --- fragment-based docking --- protein–ligand analysis --- drug discovery and design --- structure–activity relationships --- bioremediation --- High Energy Molecules --- HMX --- protein design --- nitroreductase --- flavoprotein --- substrate specificity --- pharmacophore --- secretoglobin --- odorant-binding protein --- chemical communication --- pheromone --- N-phenyl-1-naphthylamine --- in silico docking --- protein–ligand interactions --- 2D interaction maps --- ligand-binding assays --- protein-ligand complexes --- dataset --- clustering --- structural alignment --- refinement --- PD-1/PD-L1 --- immune checkpoint inhibitors --- biphenyl-conjugated bromotyrosine --- amino acid conjugation --- amino-X --- in silico simulation --- IC50