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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 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 | ||
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Simulation and Modeling of Nanomaterials
| Simulation and Modeling of Nanomaterials |
| Autore | Bystrov Vladimir S |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 online resource (270 p.) |
| Soggetto topico |
Physics
Research & information: general |
| Soggetto non controllato |
absorption
adsorption and sensing antireflection coating atomistic simulation band gap chirality computer simulation core-shell bi-magnetic nanoparticles crystal plasticity decomposition components of SF6 defects density functional theory DFT DFT calculations dipeptides diphenylalanine dipole moments domains Drude absorption dual shells electronic density of states electronic properties ferroelectrics finite-difference time-domain method fitting graphene helical structures heterostructures homogeneous switching hybrid density functional hydroxyapatite hydroxyapatite bioceramics III-nitride interfacial exchange Ir-modified MoS2 iron doping kinetics LGD theory machine learning magnetism modeling molecular modeling molecular modelling Monte Carlo simulation nanomaterials nanoscale ferroelectrics nanostructured polymer film negative capacitance off-resonance optoelectronic devices peptide nanotubes phenylalanine photocurrent plasmon-induced transparency plasmons plastic flow polarization polarization conversion polycrystalline aluminum protein secondary structure self-assembly semi-empirical methods silicon single nanowires slow light strontium titanate structural and optical properties structure substitutions terahertz transition-metal oxide clusters tunnel junction vacancies water molecules X-ray absorption spectroscopy yield surface |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910585943503321 |
Bystrov Vladimir S
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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