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This brief offers an introduction to the fascinating new field of quantitative read-across structure-activity relationships (q-RASAR) as a cheminformatics modeling approach in the background of quantitative structure-activity relationships (QSAR) and read-across (RA) as data gap-filling methods. It discusses the genesis and model development of q-RASAR models demonstrating practical examples. It also showcases successful case studies on the application of q-RASAR modeling in medicinal chemistry, predictive toxicology, and materials sciences. The book also includes the tools used for q-RASAR model development for new users. It is a valuable resource for researchers and students interested in grasping the development algorithm of q-RASAR models and their application within specific research domains.

Chemistry --- Quantum physics. --- Computer simulation. --- Molecules --- Computational Chemistry. --- Quantum Simulations. --- Molecular Modelling. --- Data processing. --- Models. --- Cheminformatics. --- Computational chemistry. --- QSAR (Biochemistry) --- Quantum theory.

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This is an open access book. This book, the first edited collection of its kind, explores the recent emergence of philosophical research in astrophysics. It assembles a variety of original essays from scholars who are currently shaping this field, and it combines insightful overviews of the current state of play with novel, significant contributions. It therefore provides an ideal source for understanding the current debates in philosophy of astrophysics, and it offers new ideas for future cutting-edge research. The selection of essays offered in this book addresses methodological and metaphysical questions that target a wide range of topics, including dark matter, black holes, astrophysical observations and modelling. The book serves as the first standard resource in philosophy of astrophysics for all scholars who work in the field and want to expand or deepen their knowledge, but it also provides an accessible guide for all those philosophers and scientists who are interested in getting a first, basic understanding of the main issues in philosophy of astrophysics.

Science—Philosophy. --- Astronomy. --- Molecules—Models. --- Knowledge, Theory of. --- Astronomy—Observations. --- Philosophy of Science. --- Astronomy, Cosmology and Space Sciences. --- Molecular Modelling. --- Epistemology. --- Astronomy, Observations and Techniques. --- Epistemology --- Theory of knowledge --- Philosophy --- Psychology

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This book outlines past and new developments in molecular response theory in terms of static and dynamic-induced current densities and showcases an important step forward in the field of molecular density functions and their topological analysis. The book begins with a general perspective on topics such as classical Hamiltonian, quantum mechanical Hamiltonian, and topological analysis of the electron charge density, followed by an in-depth overview of time-dependent and -independent perturbations, and applications. In this book, the author presents a completely new approach that allows the interpretation of electric and magnetic properties through origin-independent density functions. Readers will also find examples of how the new origin-independent density functions are useful for rationalizing the chemical behavior of molecules interacting with impinging radiation. The concepts contained within the book are the basis for a deeper understanding of Nuclear magnetic resonance (NMR) and Electron paramagnetic resonance (EPR) spectroscopies, as well as the mechanisms that give rise to electric polarization and optical activity in chiral systems. A basic knowledge of quantum mechanics and ab initio electronic structure calculation methods such as Hartree-Fock and Density Functional Theory is required. Given its breadth, the book provides an important contribution to the field of Quantum Chemical Topology and appeals to students and researchers interested in learning more about the relationship between electrical and magnetic properties, density functions derivable from them and experimental observables.

Chemistry, Physical and theoretical. --- Chemistry --- Atoms. --- Molecules. --- Quantum physics. --- Physical chemistry. --- Molecules --- Theoretical Chemistry. --- Computational Chemistry. --- Atomic, Molecular and Chemical Physics. --- Quantum Physics. --- Physical Chemistry. --- Molecular Modelling. --- Data processing. --- Models.

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This contributed volume offers a comprehensive discussion on how to design and discover pharmaceuticals using computational modeling techniques. The different chapters deal with the classical and most advanced techniques, theories, protocols, databases, and tools employed in computer-aided drug design (CADD) covering diverse therapeutic classes. Multiple components of Structure-Based Drug Discovery (SBDD) along with its workflow and associated challenges are presented while potential leads for Alzheimer’s disease (AD), antiviral agents, anti-human immunodeficiency virus (HIV) drugs, and leads for Severe Fever with Thrombocytopenia Syndrome Virus (SFTSV) disease are discussed in detail. Computational toxicological aspects in drug design and discovery, screening adverse effects, and existing or future in silico tools are highlighted, while a novel in silico tool, RASAR, which can be a major technique for small to big datasets when not much experimental data are present, is presented. The book also introduces the reader to the major drug databases covering drug molecules, chemicals, therapeutic targets, metabolomics, and peptides, which are great resources for drug discovery employing drug repurposing, high throughput, and virtual screening. This volume is a great tool for graduates, researchers, academics, and industrial scientists working in the fields of cheminformatics, bioinformatics, computational biology, and chemistry.

Drugs—Design. --- Molecules—Models. --- Chemistry—Data processing. --- Medicinal chemistry. --- Pharmacology. --- Structure-Based Drug Design. --- Molecular Modelling. --- Computational Chemistry. --- Medicinal Chemistry. --- Drug effects --- Medical pharmacology --- Medical sciences --- Chemicals --- Chemotherapy --- Drugs --- Pharmacy --- Chemistry, Medical and pharmaceutical --- Chemistry, Pharmaceutical --- Drug chemistry --- Medical chemistry --- Medicinal chemistry --- Pharmacochemistry --- Chemistry --- Physiological effect --- Pharmaceutical chemistry.

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The chemistry of nickel in biological systems has been intensely investigated since the discovery of the essential role played by this transition metal in the enzyme urease, ca. 1975. Since then, several nickel-dependent enzymes have been discovered and characterized at the molecular level using structural, spectroscopic, and kinetic methods, and insight into reaction mechanisms has been elaborated using synthetic and computational models. The dual role of nickel as both an essential nutrient and as a toxin has prompted efforts to understand the molecular mechanisms of nickel toxicology and to uncover the means by which cells select nickel from among a pool of different and more readily available metal ions and thus regulate the intracellular chemistry of nickel. This latter effort highlights the importance of proteins involved in the extra- and intra-cellular sensing of nickel, the roles of nickel-selective proteins for import and export, and nickel-responsive transcription factors, all of which are important for regulating nickel homeostasis. In this Special Issue, the contributing authors have covered recent advances in many of these aspects of nickel biochemistry, including toxicology, bacterial pathogenesis, carcinogenesis, computational and synthetic models, nickel trafficking proteins, and enzymology.

Research & information: general --- InrS --- nickel-dependent transcriptional regulators --- molecular modelling --- nickel --- hydrogenase --- urease --- Ni-enzymes --- pathogens --- ncRNA --- miRNA --- lncRNA --- lung carcinogenesis --- histidine-rich protein --- carbon monoxide dehydrogenase --- nickel chaperone --- nickel-induced oligomerization --- urease maturation --- metallochaperone --- G-protein --- conformational change --- bioavailability --- carcinogenicity --- genotoxicity --- allergy --- reproductive --- asthma --- nanoparticles --- ecotoxicity --- environment --- biological nickel sites --- nickel-thiolates --- dinuclear nickel metallopeptides --- thiolate oxidative damage --- nickel enzymes --- reaction mechanism --- quantum chemical calculations --- glyoxalase --- streptomyces --- mycothiol --- metalloenzyme --- AD11 --- nickel-dependent enzyme --- methionine salvage pathway --- methionine --- S-adenosylmethionine (SAM) --- methylthioadenosine (MTA) --- enolase phosphatase 1 (ENOPH1) --- polyamine --- matrix metalloproteinase MT1 (MT1-MMP) --- metalloregulator --- chaperone --- [NiFe]-hydrogenase --- n/a