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