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This book collects contributions published in the Special Issue “From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential” and dealing with successful stories of drug improvement or design using classic protocols, quantum mechanical mechanistic investigation, or hybrid approaches such as QM/MM or QM/ML (machine learning). In the last two decades, computer-aided modeling has strongly supported scientists’ intuition to design functional molecules. High-throughput screening protocols, mainly based on classical mechanics’ atomistic potentials, are largely employed in biology and medicinal chemistry studies with the aim of simulating drug-likeness and bioactivity in terms of efficient binding to the target receptors. The advantages of this approach are quick outcomes, the possibility of repurposing commercially available drugs, consolidated protocols, and the availability of large databases. On the other hand, these studies do not intrinsically provide reactivity information, which requires quantum mechanical methodologies that are only applicable to significantly smaller and simplified systems at present. These latter studies focus on the drug itself, considering the chemical properties related to its structural features and motifs. Overall, such simulations provide necessary insights for a better understanding of the chemistry principles that rule the diseases at the molecular level, as well as possible mechanisms for restoring the physiological equilibrium.

Medicine --- Pharmacology --- SARS-CoV-2 --- benzoic acid derivatives --- gallic acid --- molecular docking --- reactivity parameters --- selenoxide elimination --- one-pot --- imine-enamine --- reaction mechanism --- DFT calculations --- selenium --- anti-inflammatory drugs --- QSAR --- pain management --- cyclooxygenase --- multitarget drug --- cannabinoid --- neuropathic pain --- clopidogrel --- NMR study --- oxone --- peroxymonosulfate --- sodium halide --- thienopyridine --- drug discovery --- precision medicine --- pharmacodynamics --- pharmacokinetics --- coronavirus SARS-CoV-2 --- COVID-19 --- 3-chymotrypsin-like protease --- pyrimidonic pharmaceuticals --- molecular dynamics simulations --- binding free energy --- β-carrageenan --- antioxidant activity --- Box-Behken --- extraction --- Eucheuma gelatinae --- physic-chemistry --- rheology --- quercetin --- quercetin 3-O-glucuronide --- cisplatin --- nephrotoxicity --- cytoprotection --- lithium therapy --- neurocytology --- toxicology --- neuroprotection --- chemoinformatics --- big data --- methadone hydrochloride --- pharmaceutical solutions --- drug compounding --- high performance liquid chromatography --- stability study --- microbiology --- fucoidan --- alginate --- L-selectin --- E-selectin --- MCP-1 --- ICAM-1 --- THP-1 macrophage --- monocyte migration --- protein binding --- breast milk --- M/P ratio --- statistical modeling --- molecular descriptors --- chromatographic descriptors --- affinity chromatography --- anti-ACE --- anti-DPP-IV --- gastrointestinal digestion --- in silico --- molecular dynamics --- paramyosin --- seafood --- target fishing --- n/a

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“Functional Polymer Solutions and Gels—Physics and Novel Applications” contains a broad range of articles in this vast field of polymer and soft matter science. It shows insight into the field by highlighting how sticky (non-covalent) chemical bonds can assemble a seemingly water-like liquid into a gel, how ionic liquids influence the gelation behavior of poly(N-Isopropylacrylamide) as well as how the molecular composition of functional copolymers is reflected in the temperature-responsiveness. These physics were augmented by theoretical works on drag-reduction. Also, drug-release – an improved control of how fast or dependent on an external factor – and antibacterial properties were the topic of several works. Biomedical applications on how cell growth can be influenced and how vessels in biological systems, e.g., blood vessels, can be improved by functional polymers were complemented with papers on tomography by using gels. On totally different lines, also the topic of how asphalt can be improved and how functional polymers can be used for the enrichment and removal of substances. These different papers are a good representation of the whole area of functional polymers.

Poly(N-isopropylacrylamide) --- tacticity --- ionic liquid --- rheology --- hydrogel --- vascular graft --- braided fiber strut --- swellability --- mechanical property --- N-isopropylacrylamide --- lower critical solution temperature --- thermoresponsive polymers --- hydrophobic interactions --- statistical modeling --- SBS-modified asphalt binder --- UV aging --- rheological properties --- functional group --- cracking --- osteoporosis --- strontium --- polyphenol tannic acid --- titanium --- osteoblasts --- osteoclasts --- hydrophilic molecularly imprinted chitosan --- deep eutectic solvents --- solid phase microextraction --- gallic acid --- response surface methodology --- coating --- drug delivery --- surface roughness --- polymers --- mesoporous silica --- polypropylene --- nonwoven fibers --- plasma --- imprinted polymer --- chromium --- carbon-fibers --- multifunctional composites --- nanocomposites --- fracture toughness --- associative polymer colloids --- micellar assemblies --- Reynolds stress model --- polymer --- turbulent model --- drag reduction --- DNS --- responsive gels in biomedical and diagnostic applications --- gel --- precision --- radiation therapy --- dosimetry --- 3D --- flattening filter free --- FFF --- oxygen scavenger --- dose rate --- magnetic resonance --- fluorescent gels --- radio-fluorogenic (RFG) gel --- tomographic fluorescence imaging --- polymer-gel radiation dosimetry --- 3D radiation dosimetry --- microscopic characteristic --- poly (styrene-butadiene-styrene)-modified asphalt --- modified clamps --- adhesion --- n/a

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This book collects contributions published in the Special Issue “From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential” and dealing with successful stories of drug improvement or design using classic protocols, quantum mechanical mechanistic investigation, or hybrid approaches such as QM/MM or QM/ML (machine learning). In the last two decades, computer-aided modeling has strongly supported scientists’ intuition to design functional molecules. High-throughput screening protocols, mainly based on classical mechanics’ atomistic potentials, are largely employed in biology and medicinal chemistry studies with the aim of simulating drug-likeness and bioactivity in terms of efficient binding to the target receptors. The advantages of this approach are quick outcomes, the possibility of repurposing commercially available drugs, consolidated protocols, and the availability of large databases. On the other hand, these studies do not intrinsically provide reactivity information, which requires quantum mechanical methodologies that are only applicable to significantly smaller and simplified systems at present. These latter studies focus on the drug itself, considering the chemical properties related to its structural features and motifs. Overall, such simulations provide necessary insights for a better understanding of the chemistry principles that rule the diseases at the molecular level, as well as possible mechanisms for restoring the physiological equilibrium.

SARS-CoV-2 --- benzoic acid derivatives --- gallic acid --- molecular docking --- reactivity parameters --- selenoxide elimination --- one-pot --- imine-enamine --- reaction mechanism --- DFT calculations --- selenium --- anti-inflammatory drugs --- QSAR --- pain management --- cyclooxygenase --- multitarget drug --- cannabinoid --- neuropathic pain --- clopidogrel --- NMR study --- oxone --- peroxymonosulfate --- sodium halide --- thienopyridine --- drug discovery --- precision medicine --- pharmacodynamics --- pharmacokinetics --- coronavirus SARS-CoV-2 --- COVID-19 --- 3-chymotrypsin-like protease --- pyrimidonic pharmaceuticals --- molecular dynamics simulations --- binding free energy --- β-carrageenan --- antioxidant activity --- Box-Behken --- extraction --- Eucheuma gelatinae --- physic-chemistry --- rheology --- quercetin --- quercetin 3-O-glucuronide --- cisplatin --- nephrotoxicity --- cytoprotection --- lithium therapy --- neurocytology --- toxicology --- neuroprotection --- chemoinformatics --- big data --- methadone hydrochloride --- pharmaceutical solutions --- drug compounding --- high performance liquid chromatography --- stability study --- microbiology --- fucoidan --- alginate --- L-selectin --- E-selectin --- MCP-1 --- ICAM-1 --- THP-1 macrophage --- monocyte migration --- protein binding --- breast milk --- M/P ratio --- statistical modeling --- molecular descriptors --- chromatographic descriptors --- affinity chromatography --- anti-ACE --- anti-DPP-IV --- gastrointestinal digestion --- in silico --- molecular dynamics --- paramyosin --- seafood --- target fishing --- n/a

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The Special Issue entitled “Modeling of Soil Erosion and Sediment Transport” focuses on the mathematical modeling of soil erosion caused by rainfall and runoff at a basin scale, as well as on the sediment transport in the streams of the basin. In concrete terms, the quantification of these phenomena by means of mathematical modeling and field measurements has been studied. The following mathematical models (software) were used, amongst others: AnnAGNPS, SWAT, SWAT-Twn, TUSLE, WRF-Hydro-Sed, CORINE, LCM-MUSLE, EROSION-3D, HEC-RAS, SRC, WA-ANN. The Special Issue contains 14 articles that can be classified into the following five categories: Category A: “Soil erosion and sediment transport modeling in basins”; Category B: “Inclusion of soil erosion control measures in soil erosion models”; Category C: “Soil erosion and sediment transport modeling in view of reservoir sedimentation”; Category D: “Field measurements of gully erosion”; Category E: “Stream sediment transport modeling”. Most studies presented in the Special Issue were applied to different basins in Europe, America, and Asia, and are the result of the cooperation between universities and/or research centers in different countries and continents, which constitutes an optimistic fact for the international scientific communication.

History of engineering & technology --- terrace --- vegetation --- time-area method --- MUSLE --- soil and water loss --- the Loess Plateau --- bed erosion --- catchment area --- filtration --- sediment accumulation --- sediment bed fluidization --- sediment re-suspension --- soil erosion --- rainfall-runoff --- sediment yield --- AnnAGNPS model --- urbanization --- scenario analysis --- Upper Indus Basin (UIB) --- Tarbela Reservoir --- Besham Qila --- sediment modeling --- uncertainty --- wavelet transform analysis-artificial neural network (WA-ANN) --- sediment rating curve (SRC) --- HEC-RAS --- SWAT --- TUSLE --- sediment transport --- model calibration --- mountainous catchment --- tailings pond --- leaked tailings flow --- dam failure --- impact force --- deposition range --- debris blocking dam --- CORINE erosion model --- ponds --- Brenne --- limnology --- land cover change --- infiltration estimation --- black soil --- residue cover --- model validation --- stream sediment transport --- total load --- sediment concentration --- Yang formula --- fuzzy regression --- fuzzy coefficients --- fuzzy logic --- sediment entrainment --- clogging --- colmation --- numerical modeling --- gully erosion --- seasonality --- precipitation --- statistical modeling --- precipitation intensity --- sediment budget --- rainfall event --- EROSION-3D --- small water reservoir --- SWAT modeling --- land management --- soil conservation stone structures --- WRF-Hydro --- CASC2D-SED --- Goodwin Creek Experimental Watershed --- NLDAS-2 --- calibration

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"Many animals, including humans, acquire valuable skills and knowledge by copying others. Scientists refer to this as social learning. It is one of the most exciting and rapidly developing areas of behavioral research and sits at the interface of many academic disciplines, including biology, experimental psychology, economics, and cognitive neuroscience. Social Learning provides a comprehensive, practical guide to the research methods of this important emerging field. William Hoppitt and Kevin Laland define the mechanisms thought to underlie social learning and demonstrate how to distinguish them experimentally in the laboratory. They present techniques for detecting and quantifying social learning in nature, including statistical modeling of the spatial distribution of behavior traits. They also describe the latest theory and empirical findings on social learning strategies, and introduce readers to mathematical methods and models used in the study of cultural evolution. This book is an indispensable tool for researchers and an essential primer for students: Provides a comprehensive, practical guide to social learning research; Combines theoretical and empirical approaches; Describes techniques for the laboratory and the field; Covers social learning mechanisms and strategies, statistical modeling techniques for field data, mathematical modeling of cultural evolution, and more." -- Publisher's description.

Learning in animals --- Social learning --- Psychology, Comparative --- Research --- Methodology. --- Animal learning --- Animal intelligence --- Learning --- Socialization --- Behavior, Comparative --- Comparative behavior --- Comparative psychology --- Ethology, Comparative --- Intelligence of animals --- Zoology --- Animal behavior --- Animal psychology --- Human behavior --- Instinct --- Aristotle. --- acquisition. --- animal culture. --- animals. --- asocial learning. --- behavior. --- behavioral repertoires. --- behavioral research. --- behavioral trait. --- biological evolution. --- causal modeling. --- child development. --- children. --- controlled diffusion. --- cultural evolution. --- cultural transmission. --- decision making. --- developmental methods. --- diffusion curve analysis. --- diffusion data. --- diffusion experiments. --- diffusion of innovation. --- diffusion. --- ecological hypothesis. --- experimental manipulations. --- fear. --- frequency-dependent biases. --- gene-culture coevolution. --- genetic hypothesis. --- group contrasts approach. --- hierarchical control. --- imitation. --- inadvertent coaching. --- innovation. --- laboratory experiments. --- learning heuristics. --- mathematical methods. --- meta-strategies. --- model-fitting approach. --- modeling. --- network-based diffusion analysis. --- neural circuitry. --- neuroendocrinological studies. --- neutral models. --- observational conditioning. --- observational data. --- observational learning. --- opportunity providing. --- option choice. --- random copying. --- reaction-diffusion models. --- research methods. --- response facilitation. --- social experience. --- social facilitation. --- social foraging theory. --- social learning mechanisms. --- social learning research. --- social learning strategies. --- social learning. --- social network. --- social transmission. --- statistical methods. --- statistical modeling. --- stimulus enhancement. --- success biases. --- translocation experiments. --- transmission chains.