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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 electronic resource (387 p.) |
| Soggetto topico |
Research & information: general
Chemistry |
| Soggetto non controllato |
3D-QSAR
pharmacophore modeling ligand-based model HDACs isoform-selective histone deacetylase inhibitors aminophenylbenzamide hERG toxicity drug discovery fingerprints machine learning deep learning gene expression signature drug repositioning approaches RNA expression regulation high-throughput virtual screening dual-target lead discovery neurodegenerative disorders Alzheimer's disease dual mode of action multi-modal nicotinic acetylcholine receptor acetylcholinesterase molecular docking methotrexate drug resistance human dihydrofolate reductase virtual screening molecular dynamics simulation epitope binning epitope mapping epitope prediction antibody:antigen interactions protein docking glycoprotein D (gD) herpes simplex virus fusion proteins Src inhibitors pharmacophore model molecular dynamics simulations in silico COX-2 inhibitors molecular modeling sodium-glucose co-transporters 2 FimH uropathogenic bacteria urinary tract infections diabetes drug-resistance mutations HIV-2 protease structural characterization induced structural deformations SARS-CoV-2 COVID-19 multiprotein inhibiting natural compounds MD simulation 3CL-Pro antivirals docking simulations drug repurposing consensus models binding space isomeric space MRP4 SNPs variants protein threading modeling molecular dynamics binding site hTSPO PK11195 cholesterol homology modeling molecular dynamics (MD) simulation carbon nanotubes Stone-Wales defects haeckelite defects doxorubicin encapsulation drug delivery system binding free energies noncovalent interactions main protease mutants inhibitors PF-00835231 Mycobacterium tuberculosis tuberculosis proteasome natural compounds multiscale multitargeting polypharmacology computational biology drug repositioning structural bioinformatics proteomic signature skin aging oxidative stress aging progression mechanism genome-wide genetic and epigenetic network (GWGEN) systems medicine design multiple-molecule drug immunoproteasome non-covalent inhibitors MD binding metadynamics induced-fit docking |
| 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 electronic resource (282 p.) |
| Soggetto topico |
Research & information: general
Biology, life sciences Biochemistry |
| Soggetto non controllato |
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 |
| 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 electronic resource (180 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
femtosecond laser micromachining
high order harmonic generation de laval gas micro nozzle attosecond science thermal effects substrate conductivity absorptive heating evaporative cooling vapor pressure difference reduced model LMTD method conjugate heat transfer (CHT) compressible fluid maldistribution gas-surface interaction thermal accommodation coefficient vacuum experimental study optical signals monitoring air-water flows slug velocity slug frequency rarefied gas accommodation coefficient molecular dynamics (MD) simulation Ar-Au interaction He-Au interaction mixing rules ab-initio potentials micro channel wire-net perturbators s-shaped perturbators high-temperature heat exchangers surface scanning optics Raman near infrared middle infrared imaging scanning multimodal spectroscopy local reaction control techniques microchannel cryogenics MATLAB® numerical thermal analysis cryocooler regenerator optimization ANSYS Fluent slip velocity channel flow molecular tagging velocimetry metal-oxide-semiconductor (CMOS)-based fluorescence sensing light emitting diode (LED)-induced fluorescence SU-8 2015 waveguide silicon fluidic cell 3,5-diacetyl-1,4-dihydrolutidine (DDL) |
| 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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