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Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
| Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics |
| Autore | Tutone Marco |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 online resource (387 p.) |
| Soggetto topico |
Chemistry
Research & information: general |
| Soggetto non controllato |
3CL-Pro
3D-QSAR acetylcholinesterase aging progression mechanism Alzheimer's disease aminophenylbenzamide antibody:antigen interactions antivirals binding free energies binding site binding space carbon nanotubes cholesterol computational biology consensus models COVID-19 COX-2 inhibitors deep learning diabetes docking simulations doxorubicin encapsulation drug delivery system drug discovery drug repositioning drug repositioning approaches drug repurposing drug resistance drug-resistance mutations dual mode of action dual-target lead discovery epitope binning epitope mapping epitope prediction FimH fingerprints gene expression signature genome-wide genetic and epigenetic network (GWGEN) glycoprotein D (gD) haeckelite defects HDACs hERG toxicity herpes simplex virus fusion proteins high-throughput virtual screening HIV-2 protease homology modeling hTSPO human dihydrofolate reductase immunoproteasome in silico induced structural deformations induced-fit docking inhibitors isoform-selective histone deacetylase inhibitors isomeric space ligand-based model machine learning main protease MD binding MD simulation metadynamics methotrexate molecular docking molecular dynamics molecular dynamics (MD) simulation molecular dynamics simulation molecular dynamics simulations molecular modeling MRP4 multi-modal multiple-molecule drug multiprotein inhibiting natural compounds multiscale multitargeting mutants Mycobacterium tuberculosis n/a natural compounds neurodegenerative disorders nicotinic acetylcholine receptor non-covalent inhibitors noncovalent interactions oxidative stress PF-00835231 pharmacophore model pharmacophore modeling PK11195 polypharmacology proteasome protein docking protein threading modeling proteomic signature RNA expression regulation SARS-CoV-2 skin aging SNPs sodium-glucose co-transporters 2 Src inhibitors Stone-Wales defects structural bioinformatics structural characterization systems medicine design tuberculosis urinary tract infections uropathogenic bacteria variants virtual screening |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Computational Approaches |
| Record Nr. | UNINA-9910557519403321 |
Tutone Marco
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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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Recent Developments on Protein-Ligand Interactions : From Structure, Function to Applications
| Recent Developments on Protein-Ligand Interactions : From Structure, Function to Applications |
| Autore | de Brevern Alexandre G |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 online resource (282 p.) |
| Soggetto topico |
Biochemistry
Biology, life sciences Research & information: general |
| Soggetto non controllato |
2D interaction maps
3D-patterns acetylcholinesterase amino acid conjugation amino-X benzamide biolayer interferometry bioremediation biphenyl-conjugated bromotyrosine calcium ions caspase inhibition chemical communication click reaction clustering computational analysis of protein-glycosaminoglycan interactions conserved patterns dataset docking and scoring drug discovery and design epigenetics flavoprotein fluorescence polarization folate folate receptor fragment-based docking galectin-1 glycosaminoglycans gulopyranosides High Energy Molecules HMX IC50 immune checkpoint inhibitors in silico docking in silico simulation insects lepidopterous ligand-binding assays macrocyclization molecular conformational sampling molecular docking molecular dynamics molecular dynamics (MD) simulation molecular modeling Monte Carlo sampling N-phenyl-1-naphthylamine nitroreductase NMR fragment-based screening odorant-binding protein organophosphorus PD-1/PD-L1 peptide conjugation pesticides pharmacophore pharmacophore mapping pheromone phospholipase C gamma 1 pimaricin thioesterase pre-reaction state procollagen C-proteinase enhancer-1 protein design protein-ligand analysis protein-ligand binding free energy protein-ligand complexes protein-ligand interactions protein-RNA interaction protein-substrate interaction refinement resistance RRM domain inhibitor secretoglobin selective similarity SLP76 structural alignment structure-activity relationships substrate specificity TDP-43 virtual screening |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
Recent Developments on Protein–Ligand Interactions
Recent Developments on ProteinâLigand Interactions |
| Record Nr. | UNINA-9910566462703321 |
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de Brevern Alexandre G
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Selected Papers from the ISTEGIM'19 : Thermal Effects in Gas flow in Microscale
| Selected Papers from the ISTEGIM'19 : Thermal Effects in Gas flow in Microscale |
| Autore | Baldas Lucien |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 online resource (180 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
3,5-diacetyl-1,4-dihydrolutidine (DDL)
ab-initio potentials absorptive heating accommodation coefficient air-water flows ANSYS Fluent Ar-Au interaction attosecond science channel flow compressible fluid conjugate heat transfer (CHT) cryocooler cryogenics de laval gas micro nozzle evaporative cooling experimental study femtosecond laser micromachining gas-surface interaction He-Au interaction high order harmonic generation high-temperature heat exchangers light emitting diode (LED)-induced fluorescence LMTD method local reaction control techniques maldistribution MATLAB® metal-oxide-semiconductor (CMOS)-based fluorescence sensing micro channel microchannel middle infrared imaging mixing rules molecular dynamics (MD) simulation molecular tagging velocimetry multimodal spectroscopy n/a near infrared numerical thermal analysis optical signals monitoring optimization Raman rarefied gas reduced model regenerator s-shaped perturbators scanning silicon fluidic cell slip velocity slug frequency slug velocity SU-8 2015 waveguide substrate conductivity surface scanning optics thermal accommodation coefficient thermal effects vacuum vapor pressure difference wire-net perturbators |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Selected Papers from the ISTEGIM'19 |
| Record Nr. | UNINA-9910557123903321 |
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Baldas Lucien
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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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