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 | ||
| ||
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 | ||
| ||