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Advanced Mechanical Modeling of Nanomaterials and Nanostructures
| Advanced Mechanical Modeling of Nanomaterials and Nanostructures |
| Autore | Dimitri Rossana |
| Pubbl/distr/stampa | Basel, : MDPI Books, 2022 |
| Descrizione fisica | 1 electronic resource (180 p.) |
| Soggetto topico |
Technology: general issues
History of engineering & technology |
| Soggetto non controllato |
nanotwin
detwinning extreme hardness excellent stability electrospinning nanofibrous membrane geometric modeling uniaxial tensile buckling electromagnetic field nanobeam shifted chebyshev polynomial rayleigh-ritz method nanocomposites FG-CNTRC truncated cone critical combined loads multi-scale mechanics finite element analysis material testing cellulose nanofiber polymer composites tensile modulus cove-edges defects fracture graphene molecular dynamics strength recycling circular economy nanometric carbon-based ashes AJ®P non-piezoelectric polymers tactile sensors robotic gripper fluorinated epoxy resin fluorinated graphene oxide ordered filling elastic modulus glass transition temperature microscopic parameters surface bonding nanocone arrays molecular dynamics simulation axially functionally graded materials differential quadrature method flexural-torsional buckling nonlocal elasticity theory tapered I-beam |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910595080703321 |
Dimitri Rossana
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| Basel, : MDPI Books, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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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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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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Computational Methods of Multi-Physics Problems
| Computational Methods of Multi-Physics Problems |
| Autore | Rabczuk Timon |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2019 |
| Descrizione fisica | 1 electronic resource (128 p.) |
| Soggetto non controllato |
temperature variation
h-BN and Graphene sheets molecular dynamics simulation thermal conductance mechanical patch repair first-principles finite element method Von Mises stress composite thermal electrofusion socket joints two-dimensional semiconductor buried gas distribution pipes level set technique lithium-ion battery phase field approach to fracture meshless method rock mechanics fracture of geo-materials flexoelectricity pressure gradient effect medium density polyethylene (MDPE) high density polyethylene (HDPE) size effect fracture analysis interface modeling cohesive zone model thermal conductivity peridynamics |
| ISBN | 3-03921-418-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910367566803321 |
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Rabczuk Timon
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| MDPI - Multidisciplinary Digital Publishing Institute, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Crystal Plasticity at Micro- and Nano-scale Dimensions
| Crystal Plasticity at Micro- and Nano-scale Dimensions |
| Autore | Armstrong Ronald W |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (322 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
crystal strength
micro-crystals nano-crystals nano-polycrystals nano-wires whiskers pillars dislocations hardness crystal size dependencies fracture strain rate sensitivity temperature effect indentation size effect theoretical model nano-indentation crack growth dislocation models pile-ups kitagawa-takahashi diagram fracture mechanics internal stresses molecular dynamics simulations BCC Fe nanowires twin boundaries de-twinning micromechanical testing micro-pillar bi-crystal discrete dislocation pile-up grain boundary free surface anisotropic elasticity crystallographic slip molecular dynamics nanocutting iron cutting theory ab initio calculations hydrogen embrittlement cohesive strength multiaxial loading strain rate molecular dynamics simulation activation volume grain growth indentation creep size effect geometrically necessary dislocations FeCrAl micropillar dislocation strain hardening crystal plasticity simulations persistent slip band surface hard coating fatigue crack initiation fatigue cyclic deformation internal stress copper single crystal rafting behavior phase-field simulation crystal plasticity theory mechanical property ultrafine-grained materials intermetallic compounds B2 phase strain hardening behavior synchrotron radiation X-ray diffraction HMX elastic properties linear complexions strength lattice distortive transformations dislocation emission grain boundaries nanomaterials Hall-Petch relation metals and alloys interfacial delamination nucleation void formation cracking alloys nanocrystalline thermal stability IN718 alloy dislocation plasticity twinning miniaturised testing in situ electron microscopy magnesium anode tin sulfide lithium ion battery conversion reaction nanoflower rapid solidification compression |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557446503321 |
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Armstrong Ronald W
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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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Cytochromes P450: Drug Metabolism, Bioactivation and Biodiversity 2.0
| Cytochromes P450: Drug Metabolism, Bioactivation and Biodiversity 2.0 |
| Autore | Dansette Patrick M |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (286 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
Antibiotics
Bacillus biosynthetic gene clusters comparative analysis cytochrome P450 monooxygenase Mycobacterium P450 diversity percentage P450 profiling secondary metabolites NADPH-cytochrome P450 reductase (CPR) microsomal cytochrome P450 (CYP) Cytochrome b5 (CYB5) protein dynamics electron-transfer (ET) protein–protein interaction cytochromes P450 CYP3A4 active site access channels cavities boundaries minimal cost paths CYP139A1 genome data mining host metabolism Mycobacterium tuberculosis polyketides tuberculosis cryptococcus cryptococcus neoformans CYP51 fungal pathogens genome data-mining human pathogens CYP diversity analysis tremellomycetes trichosporon mechanism-based inhibitor crystal structure CYP4 genes genetic polymorphisms 20-HETE fatty acid arachidonic acid SNPs molecular functionality metabolism lamellar ichthyosis Bietti’s crystalline dystrophy cytochrome P450 isoform membrane protein protein-membrane interactions enzyme substrate specificity mutagenesis molecular dynamics simulation Sogatella furcifera sulfoxaflor transcriptome RNA interference CYP2C8 polymorphisms reactive oxygen species paclitaxel cytochrome P450 reductase electron transfer extracellular vesicles exosomes extrahepatic tissues plasma circulatory CYPs CYP450 drug metabolism precision Cardio-Oncology precision medicine systems medicine cytochromes P450 monooxygenases Cyanobacteria gene-cluster diversity percentage mathematical formula phylogenetic analysis Streptomyces cytochrome P450 monooxygenases terpenes P450 blooming non-ribosomal peptides cytochrome P450 monooxygenenases CYP128A1 Mycobacterium tuberculosis H37Rv molecular dynamic simulations azole drugs menaquinone |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Cytochromes P450 |
| Record Nr. | UNINA-9910557761103321 |
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Dansette Patrick M
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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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Ion and Molecule Transport in Membrane Systems
| Ion and Molecule Transport in Membrane Systems |
| Autore | Nikonenko Victor V |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (368 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
ion exchange membranes
profiled membranes corrugated membranes electrodialysis reverse electrodialysis membrane capacitive deionization hydrodynamic mass transfer thermal pressing 3D printing acid whey pulsed electric field demineralization scaling lactic acid removal ion exchange membrane profiled membrane CFD pressure drop structural mechanics fluid-structure interaction whey pulsed electrodialysis reversal fouling electrodialysis with filtration membrane (EDFM) triple size-selective separation glucose uptake bioassay-guided validation bioactive peptides electro-convective instability overlimiting current concentration polarisation particle tracking biomimetic membrane ion pair amphiphile cholesterol molecular dynamics water permeation air-pollutant nanoparticle coarse-grained model interaction molecular dynamics simulation pulmonary surfactant monolayer PP membrane O2 plasma TiO2 nanoparticles UV treatment hydrophilicity biopolymer electrolyte membranes XRD analysis FTIR study Morphology Impedance study EDLC fabrication LaPO4: Ce Tb ionic liquid supported liquid membrane photoluminescence hyperbranched polymer crosslinking alkaline fuel cells ionic conductivity water swelling ion-exchange membranes ion-exchange particles heterogeneity electrokinetics current-voltage curves ion-exchange membrane Fujifilm Neosepta phosphate transport limiting current density voltammetry zinc-air battery separator hydroxide exchange membrane anion-exchange membrane ionic channel polyphenylene oxide polymer inclusion membrane ionic liquids volatile fatty acids (VFAs) acetic acids hexanoic acids anomalous water diffusion computer simulations ion channel gating nano-size water pore physico-chemical properties of confined water protein-water interactions TRPV1 channel permeability for water water dynamics water H-bonding NETs inner nuclear membrane outer nuclear membrane nuclear envelope polymer blends impedance study dielectric properties electric modulus study loss tangent peaks ion transport parameters Trukhan model salinity gradient power concentration difference electrolyte composition |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557579903321 |
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Nikonenko Victor V
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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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Modeling and Experimental Characterization of Nanocomposite Materials
| Modeling and Experimental Characterization of Nanocomposite Materials |
| Autore | Hadavinia Homayoun |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2020 |
| Descrizione fisica | 1 electronic resource (130 p.) |
| Soggetto non controllato |
ab initio
critical yield strength carbon nanotube impact buckling elasticity molecular dynamics simulation magnetism coarse-grained model 3D fiber-metal laminates mechanical property interface nanocomposites interface force fields YN graphene/Fe composite cohesive element stability ScN delamination propagation interfaces graphene nanoplatelets nanoindentation pressure molecular dynamics piezoelectric property temperature effect Fe-Al hardness equivalent fiber disorder Fe3Al elastic modulus delamination buckling CNT agglomeration CNTs/epoxy nanocomposites boron nitride honeycomb |
| ISBN | 3-03928-633-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910404089903321 |
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Hadavinia Homayoun
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| MDPI - Multidisciplinary Digital Publishing Institute, 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Modeling and Simulation of Lipid Membranes
| Modeling and Simulation of Lipid Membranes |
| Autore | Marti Jordi |
| Pubbl/distr/stampa | Basel, : MDPI Books, 2022 |
| Descrizione fisica | 1 electronic resource (174 p.) |
| Soggetto topico |
Research & information: general
Biology, life sciences Biochemistry |
| Soggetto non controllato |
peptide
MD GUV LUV azo-amino acid KRas-4B mutation post-translational modification HVR anionic plasma membrane signaling cholesterol model membranes molecular dynamics calorimetry Schiff base imine benzimidazole 2,4-dihydroxybenzaldehyde neutron reflectometry X-ray reflectometry small-angle neutron scattering small-angle X-ray scattering molecular dynamics simulations scattering length density profile phospholipid membrane phosphatidylserine cancer cells MD simulation membrane permeability withaferin A withanone CAPE artepillin C membrane elasticity red blood cells hemodynamics hemorheology microfluidics benzothiadiazine derivatives drug design KCNE3 structural dynamics lipid bilayers molecular dynamics simulation membrane mimetic |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910595071503321 |
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Marti Jordi
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| Basel, : MDPI Books, 2022 | ||
| 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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