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Cholinesterase Research
| Cholinesterase Research |
| Autore | Korabecny Jan |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (223 p.) |
| Soggetto topico | Medicine |
| Soggetto non controllato |
Amaryllidaceae
Narcissus pseudonarcissus cv. Carlton alkaloids carltonine A-C Alzheimer's disease butyrylcholinesterase docking studies organophosphorus nerve agents oxime cholinesterase reactivation ventilation pharmacodynamics blood-brain barrier crossing acetylcholinesterase inhibitors bone healing osseointegration donepezil hemostasis acetylcholinesterase inhibitor dementia zebrafish behavior Alzheimer disease antioxidants butyrylcholinesterase inhibitors molecular modelling nutraceuticals phytochemicals acetylcholinesterase slow-binding inhibition transition state analog organophosphorus osmotic stress neutron scattering molecular dynamics MD simulations fluorene in vitro in silico multi-target directed ligands N-methyl-d-aspartate receptor molecular modeling reactivators reactivation process organophosphates docking hydrolysis molecular recognition catalysis inhibition |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557764703321 |
Korabecny Jan
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Gulliver in the Country of Lilliput : An Interplay of Noncovalent Interactions
| Gulliver in the Country of Lilliput : An Interplay of Noncovalent Interactions |
| Autore | Shenderovich Ilya |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (216 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
solvent effect
hydrogen bond NMR condensed matter polarizable continuum model reaction field external electric field proton transfer halogen bond phosphine oxide 31P NMR spectroscopy IR spectroscopy non-covalent interactions spectral correlations Reaction mechanism first-principle calculation Bader charge analysis activation energy transition state structure conventional and non-conventional H-bonds empirical Grimme corrections lattice energy of organic salts computation of low-frequency Raman spectra confinement solid-state NMR molecular dynamics interfaces and surfaces substituent effect aromaticity adenine Lewis acid-Lewis base interactions tetrel bond pnicogen bond triel bond electron charge shifts proton dynamics carboxyl group CPMD DFT IINS IR Raman crystal engineering halogen bonding azo dyes QTAIM dispersion ketone-alcohol complexes density functional theory hydrogen bonds molecular recognition vibrational spectroscopy gas phase benchmark pinacolone deuteration heavy drugs histamine receptor hydrogen bonding receptor activation |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Gulliver in the Country of Lilliput |
| Record Nr. | UNINA-9910557117203321 |
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Shenderovich Ilya
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Molecular Modeling in Drug Design
| Molecular Modeling in Drug Design |
| Autore | Wade Rebecca |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2019 |
| Descrizione fisica | 1 electronic resource (220 p.) |
| Soggetto non controllato |
metadynamics
natural compounds virtual screening probe energies molecular dynamics simulation human ecto-5?-nucleotidase neural networks quantitative structure-activity relationship (QSAR) artificial intelligence allosterism in silico screening drug discovery amyloid fibrils mechanical stability adenosine receptors adenosine receptor ligand binding promiscuous mechanism AutoGrid dynamic light scattering resultant dipole moment density-based clustering Alzheimer’s disease drug design biophenols enzymatic assays all-atom molecular dynamics simulation fragment screening adenosine docking molecular docking cosolvent molecular dynamics turbidimetry squalene synthase (SQS) molecular recognition protein-peptide interactions extracellular loops FimH binding affinity rational drug design de novo design hyperlipidemia AR ligands aggregation property prediction PPI inhibition deep learning proteins quantitative structure-property prediction (QSPR) protein protein interactions boron cluster target-focused pharmacophore modeling ligand–protofiber interactions structure-based drug design scoring function grid maps solvent effect adhesion molecular dynamics Traditional Chinese Medicine steered molecular dynamics interaction energy EphA2-ephrin A1 molecular modeling method development |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910346839403321 |
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Wade Rebecca
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| MDPI - Multidisciplinary Digital Publishing Institute, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Supramolecular Chemistry in the 3rd Millennium
| Supramolecular Chemistry in the 3rd Millennium |
| Autore | Housecroft Catherine |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (263 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
anion binding
chloride receptor switchable system hydroquinone redox switch metal-organic frameworks vapour sorption solvatochromism desorption kinetics ion-channels crown-ethers bilayer membranes self-assembly supramolecular chemistry host-guest chemistry coordination cage catalysis crystal structure copper chloride complexes H-bonding pattern tetrazole ligands X-ray diffraction Hirshfeld surfaces uranium(VI) carboxylates capsules structure luminescence multicomponent cocrystal cocrystallization mechanism cocrystal synthesis crystal engineering porous material molecular recognition halogen bond co-crystal molecular tecton binary solid network structure σ-hole molecular electrostatic potential calixarenes coordination clusters manganese molecular magnetism host-guest interaction cucurbit[7]uril 4-pyrrolidinopyridinium copper complexes chlorido ligand displacement catalysis regulation Schiff base ligands urea hydrolysis coordination chemistry hydrogen bonds metalla-assemblies coordination-driven self-assembly orthogonality ligands metal ions complementarity hydrogen bonding cyclotricatechylene metal-organic cage helicate metallosupramolecular chirality copper(II) complexes pyrazolato ligands supramolecular assembly X-ray crystallography magnetic susceptibility EPR spectroscopy isotropic exchange antisymmetric exchange dipolar interaction DFT calculations hydrogen bond pyrazine chloropyrazine chloropyrazin-2-amine copper halide supramolecular structure conformational polymorphism intermolecular contacts N,N',N",N‴-Tetraisopropylpyrophosphoramide pyrophosphoramide synthons supramolecular motifs |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557360903321 |
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Housecroft Catherine
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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