Info
- Utilizzare la checkbox di selezione a fianco di ciascun documento per attivare le funzionalità di stampa, invio email, download nei formati disponibili del (i) record.
Advances in Molecular Simulation
| Advances in Molecular Simulation |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 online resource (288 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
3CL protease
ab initio molecular dynamics adsorption on nanoparticles aiMD antibody antimicrobial atomic structure atomistic simulation biological photosensors biomolecular simulation biomolecular solvation carbon nanotube CASTEP cluster coarse graining coarse-grained molecular simulation colloids with competing interactions compartment computer simulations confinement COVID-19 crystallization DFT DNA damage drag reduction engineering of red-shifted rhodopsins epitope extreme conditions force field force fields gemini generalized solvation free energy GPU programming graphene hairy nanoparticles hard sphere Janus particles Kovalenko-Hirata closure Kramers-Henneberger frame laser-matter interaction local free energy landscape local sampling main protease many body interactions membranes molecular dynamics molecular dynamics simulation molecular modeling molecular simulation molecular solvation theory Monte Carlo Monte Carlo simulation multiple time step MD multiscale mutation n/a nanocarriers nanochannel nanocomposites neural network numerical method order parameter osmolyte osmosis packing parametrisation periodic microphases PF-07321332 phase transition phase transitions photobiology polymorphism protein-ligand binding proton transport rhodopsins sampling SARS-CoV-2 self-assembly semi-flexible polymers spectral properties of rhodopsins spectral tuning in rhodopsins strong-field ionization surfactant molecules three-dimensional reference interaction site model time-dependent Schrödinger equation time-dependent unitary transformation method toll-like receptor water transport α-ketoamide |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557587203321 |
| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Challenges in Computational Enzymology
| Challenges in Computational Enzymology |
| Autore | Moliner Vicent |
| Pubbl/distr/stampa | Frontiers Media SA, 2019 |
| Descrizione fisica | 1 online resource (173 p.) |
| Soggetto topico | Science: general issues |
| Soggetto non controllato |
computational chemistry
DFT enzyme catalysis molecular dynamics molecular modeling QM/MM |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557895203321 |
Moliner Vicent
|
||
| Frontiers Media SA, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Cholinesterase Research
| Cholinesterase Research |
| Autore | Korabecny Jan |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 online resource (223 p.) |
| Soggetto topico | Medicine and Nursing |
| Soggetto non controllato |
acetylcholinesterase
acetylcholinesterase inhibitor acetylcholinesterase inhibitors alkaloids Alzheimer disease Alzheimer's disease Amaryllidaceae antioxidants behavior blood-brain barrier crossing bone healing butyrylcholinesterase butyrylcholinesterase inhibitors carltonine A-C catalysis cholinesterase dementia docking docking studies donepezil fluorene hemostasis hydrolysis in silico in vitro inhibition MD simulations molecular dynamics molecular modeling molecular modelling molecular recognition multi-target directed ligands N-methyl-d-aspartate receptor n/a Narcissus pseudonarcissus cv. Carlton neutron scattering nutraceuticals organophosphates organophosphorus organophosphorus nerve agents osmotic stress osseointegration oxime pharmacodynamics phytochemicals reactivation reactivation process reactivators slow-binding inhibition transition state analog ventilation zebrafish |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557764703321 |
|
Korabecny Jan
|
||
| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
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
|
||
| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
In Silico Methods for Drug Design and Discovery
| In Silico Methods for Drug Design and Discovery |
| Autore | Brogi Simone |
| Pubbl/distr/stampa | Frontiers Media SA, 2020 |
| Descrizione fisica | 1 online resource (504 p.) |
| Soggetto topico | Science: general issues |
| Soggetto non controllato |
chemoinformatics
computational chemistry computational methods in medicinal chemistry computer-aided-drug design drug discovery molecular modeling web-servers |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557626503321 |
|
Brogi Simone
|
||
| Frontiers Media SA, 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Marine Compounds and Cancer 2020
| Marine Compounds and Cancer 2020 |
| Autore | Honecker Friedemann |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 online resource (480 p.) |
| Soggetto topico | Medicine and Nursing |
| Soggetto non controllato |
12-deacetyl-12-epi-scalaradial
3-alkylpyridinium polymers A375 and HeLa cell lines A549 cells ABC transporter actinomycin AD0157 adriamycin resistance Aeroplysinin Akt angiogenesis angiogenesis inhibitor ansamycins anthranilic acid anti-angiogenesis anti-angiogenic anti-cancer anti-metastatic activity anti-proliferation anti-proliferative antiangiogenesis antiangiogenic antibacterial Antibody Drug Conjugates (ADCs) anticancer anticancer activity anticancer agent anticancer immunity anticarcinogenic anticoagulant anticoagulation antifouling Antimicrobial peptide (AMP) antioxidant antiproliferative antiproliferative activity antitumor antitumor activities antitumoral antitumour AP-1 apoptosis apoptosis-inducing activity approved antitumor agents araguspongine C arrest of cell cycle Aspergillus autophagy autophagy inducers autophagy inhibitors azoxymethane BCRP/ABCG2 BEL-7402 cell benzo[a]pyrene bioactive natural product bioanalysis bis (2,3-dibromo-4,5-dihydroxy-phenyl)-methane (BDDPM) bonnethead shark breast cancer breast cancer cells Brevianamide brominated indoles bromophenol buccal gland c-JUN c-Met C15 acetogenins camptothecin cancer Cancer cancer genes cancer preventive cancer progression Cantabrian Sea-derived actinobacteria carbocyclic analogue carcinoembryonic antigen Caribbean sponge carotenoid carotenoids caspase cascade cell adhesion cell adhesion molecules cell cycle cell cycle arrest cell migration cembranoids chemical conjugation chemoprevention chemopreventive chemosensitization chemotherapy chimera CHOP chromatography circulating tumor cells cisplatin clinical trials colorectal cancer cooperative binding cyclin D1 cyclin-dependent kinase CYP1A1 cystatin F cystatin superfamily cytokine release cytoskeleton cytotoxic activity cytotoxicity deep-sea depolymerisation dibromotyrosine dieckol divergolides DNA minor groove binder drug discovery Ecklonia cava elisidepsin EMT endoperoxide endophytic fungus endothelial cells energy stress epigonal organ epithelial-mesenchymal transition ER-stress ET-743 evolution FAK fascaplysin fatty acid 2-hydroxylase fatty acids FAU FBDD fucoidan fucoxanthin fumigaclavine C gemcitabine gene expression glioblastoma gliotoxin glucocorticoid receptor glycosaminoglycans gorgonian Haliclona gracilis HeLa cells heparan sulphate heparanase hepatocellular carcinoma HER2 HIF-1 hippuristanol HSP90 human lung cancer human normal diploid fibroblast (TIG-1 cells) human sarcoma cell line (HT1080 cells) humulane sesquiterpenoids hybridization hydroxylated lipids hypoxia hypoxia-inducible factor-1 IL-6 in vivo model inflammation inhibitor integrin β1 invasion isatin Isofistularin itampolin A jaspine B JNK1/2 Jurkat kalkitoxin kunitz type inhibitor Lampetra morii Leathesia nana Leptogorgia leukemia lipid rafts low molecular weight fucoidan extract low toxic LS-1 lung cancer lung metastasis Lyngbya majuscula macrolide mangrove-derived actinomycete manzamine A MAPK/ERK pathway marangucyclines marine antitumor agents marine biotechnology marine compound marine drug marine drugs marine fungus marine metabolites marine mollusc marine natural products marine organisms marine sponges marine-derived drugs Marthasterias glacialis L. MCP-1 mechanisms of action melanoma membrane permeabilization metastasis microalgae Micromonospora migration mitochondria mitochondria toxin mitochondrial pathway mitochondrial dysfunction molecular docking molecular mechanisms molecular modeling molecular oncology Moorea producens MRP1/ABCC1 multi-drug resistant leukemia multidrug resistance Mycalin A Mycochromenic acid derivative N-Ras n/a nanoparticle naphthopyrones natural marine compounds natural product natural products neuroblastoma-rat sarcoma NF-κB NF-κB signaling nicotine nicotinic acetylcholine receptor non-small cell lung cancer non-small cell lung cancer (NSCLC) non-small cell lung carcinoma nonfunctioning pituitary adenomas novel inhibitor NSCLC Nur77 osteosarcoma oxidative stress oxidative stress P-gp/ABCB1 P2X7 receptor p38 p38/ERK p38α p65 pachastrissamine palmitic acid paulomycins pazopanib PEL Penicillium brevicompactum Penicillium paneum phase I pheochromocytoma and paraganglioma phlorotannins phycocyanin PI3K/Akt plakortide plitidepsin pollution poly(ADP-ribose)-polymerase inhibitor polyoxygenated steroids polyphenols polysaccharides Porifera porifera/sponge preclinical programmed cell death programmed cell death-ligand 1 programmed cell death-ligand 2 proliferation prostate cancer proteasomal degradation proteomic pseudopterosin puupehenones pyrrolidinedione reactive oxygen species RGD motif ribosomal protein genes ROS RPS30 safety Sarcophyton ehrenbergi sea anemone sea cucumbers seaweed secondary metabolites sediment selenium-containing polysaccharide-protein complex Sepia ink polysaccharides shrimp signal transduction sinulariolide sipholenol A small cell lung cancer SNORA62 snoRNA SNU-C5/5-FU soft coral soft tissue sarcoma soft tissue sarcoma sphingosine kinase inhibitor sponge sponges STAT3 Streptomyces sp. SCSIO 11594 synergism synthetic analogues SZ-685C targeted therapy terpenes tetracenomycin X TGF-β signaling Thalassia testudinum thalassiolin B therapeutic compounds Tilapia piscidin 4 (TP4) TNFα Topo I inhibitor topoisomerase trabectedin triterpene glycosides TRPM7 tumor cell line tumor microenvironment tumor-associated macrophages Ulva fasciata uveal melanoma VEGF virtual screening xyloketal B α9-nicotinic acetylcholine receptors (nAChRs) αO-conotoxin GeXIVA β1-integrin λ-carrageenan |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557339303321 |
|
Honecker Friedemann
|
||
| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Marine Microbial Diversity as Source of Bioactive Compounds
| Marine Microbial Diversity as Source of Bioactive Compounds |
| Autore | Shaaban Khaled A |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 online resource (182 p.) |
| Soggetto topico | Medicine |
| Soggetto non controllato |
actinomycetia
alkaloids antibacterial activity antimicrobial activity antiviral bioactivity biological activities calcium influx Chlorella co-culture cytotoxicity deep-sea-derived viridicatol dereplication diversity docking enzymes food allergy indole-diterpenoids intestinal barrier isoquinolinequinones Leizhou Peninsula lipases mangrove soil mansouramycins marine microbes marine-derived fungus marine-derived Streptomyces sp mast cell metabolomics tools microorganism molecular dynamic simulations molecular modeling n/a natural products Penicillium sp polyketides SARS-CoV-2 sea cucumber secondary metabolites structural diversity sulfated polysaccharides trioxacarcins X-ray single crystal |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910595068803321 |
|
Shaaban Khaled A
|
||
| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Materials Chemistry of Fullerenes, Graphenes, and Carbon Nanotubes
| Materials Chemistry of Fullerenes, Graphenes, and Carbon Nanotubes |
| Autore | Chiang Long Y |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 online resource (146 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
3D-configurated nanostructures
acid treatment annealing anode material cancer therapy carbon fibers carbon nanohybrids carbon nanostructures carbon nanotube carbon nanotube yarns cis-cup-form of 3D-stereoisomers electrical conductivity epitaxial graphene filled carbon nanotubes functionalization GO-Tabs grafting graphene aerogel graphene oxide graphene-based materials hybrid nanomaterials intramolecular electron transfer for superoxide radical production intramolecular energy transfer for singlet oxygen production liquid chromatography lithium-ion batteries molecular modeling multi-drug resistance nanoporous graphene omeprazole saliva surface treatment tandem mass spectrometry thermal conductivity Tri[60]fullerenyl stereoisomers tris(diphenylaminofluorene) vacancy defect |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557489303321 |
|
Chiang Long Y
|
||
| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
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 online resource (220 p.) |
| Soggetto topico | Chemistry |
| Soggetto non controllato |
adenosine
adenosine receptor adenosine receptors adhesion aggregation all-atom molecular dynamics simulation allosterism Alzheimer's disease amyloid fibrils AR ligands artificial intelligence AutoGrid binding affinity biophenols boron cluster cosolvent molecular dynamics de novo design deep learning density-based clustering docking drug design drug discovery dynamic light scattering enzymatic assays EphA2-ephrin A1 extracellular loops FimH fragment screening grid maps human ecto-5?-nucleotidase hyperlipidemia in silico screening interaction energy ligand binding ligand-protofiber interactions mechanical stability metadynamics method development molecular docking molecular dynamics molecular dynamics simulation molecular modeling molecular recognition natural compounds neural networks PPI inhibition probe energies promiscuous mechanism property prediction protein protein interactions protein-peptide interactions proteins quantitative structure-activity relationship (QSAR) quantitative structure-property prediction (QSPR) rational drug design resultant dipole moment scoring function solvent effect squalene synthase (SQS) steered molecular dynamics structure-based drug design target-focused pharmacophore modeling Traditional Chinese Medicine turbidimetry virtual screening |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910346839403321 |
|
Wade Rebecca
|
||
| MDPI - Multidisciplinary Digital Publishing Institute, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Neurotransmitter-Related Molecular Modeling Studies
| Neurotransmitter-Related Molecular Modeling Studies |
| Autore | Nowaczyk Alicja |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 online resource (188 p.) |
| Soggetto topico |
Chemistry
Research & information: general |
| Soggetto non controllato |
3-hydroxy-3-methylglutaryl coenzyme A reductase inhibitors
5-HT receptors acetylcholine adverse drug reaction androgenetic alopecia antibiotics atheroprotection BDNF cardiac voltage-gated ion channels chronic heart failure (CHF) cognitive impairment dementia depression dopamine dysautonomia ECG study gastrointestinal tract genetic polymorphisms glutamate guanylate cyclase (GC) halogenated pyrazolines inflammation kinetics levodopa mixed dyslipidemia molecular dynamics molecular modeling monoamine oxidase inhibitors mouse mTOR neurodegenerative diseases neuroprotection neurotoxicity neurotransmission neurotransmitters orthostatic hypotension oxidative stress pulmonary arterial hypertension (PAH) renin-angiotensin system reserpine-induced fibromyalgia model reversibility risk factors ropinirole serotonin serotonin and dopamine in fibromyalgia SGLT2i sodium-glucose cotransporter 2 inhibitors statins stroke tiagabine type 2 diabetes mellitus vortioxetine white matter hyperintensities |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910580213903321 |
|
Nowaczyk Alicja
|
||
| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
