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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 |
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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Intramolecular Hydrogen Bonding 2021
| Intramolecular Hydrogen Bonding 2021 |
| Autore | Jabłoński Mirosław |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (246 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
intramolecular interaction
interaction energy hydrogen bond intramolecular hydrogen bonds deuterium isotope effects on chemical shifts isotope ratios hydrogen bond energies intramolecular hydrogen bonding high-accuracy extrapolation methods QTAIM non-covalent interactions local vibrational modes hydrogen bond (HB) intramolecular hydrogen bond (IHB) molecular tailoring approach (MTA) fragmentation methods bond energy estimation noncovalent interactions structures and binding energies charge-transfer interactions spin-spin coupling constants polymorphism isomerization phase transition nitro group matrix isolation IINS FT-IR Raman X-ray NQR DSC DFT Schiff base N-salicylidene aniline derivative photophysical properties solvatochromism Hirshfeld surface analysis amino-alcohols α-substitution beryllium bonds calculated infrared spectra interacting quantum atoms resonance-assisted hydrogen bond Schiff bases inelastic incoherent neutron scattering isotopic effect excited-state intramolecular proton transfer photochemistry photobiology quantum chemistry molecular dynamics ultrafast processes gas phase crystalline phase MP2 CCSD AIM SAPT nuclear quantum effects CPMD |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557663903321 |
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Jabłoński Mirosław
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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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Non-covalent Interactions in Coordination and Organometallic Chemistry
| Non-covalent Interactions in Coordination and Organometallic Chemistry |
| Autore | Novikov Alexander S |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 electronic resource (76 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
non-covalent interactions
crystal engineering organometallic compounds coordination compounds crystalline materials supramolecular systems hydrazones sonochemical-based synthesis single-crystal analysis non-covalent interaction Hirshfeld surface study silver phosphine pyrazole luminescence TD-DFT IsoStar Cambridge Structural Database Protein Data Bank noncovalent interactions crystal structure coordination polymer sonochemical route X-ray crystallography nanorods Pb(II) ultrasonic irradiation nano metal oxide |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557621003321 |
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Novikov Alexander 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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σ- and π-Hole Interactions
| σ- and π-Hole Interactions |
| Autore | Frontera Antonio |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (212 p.) |
| Soggetto topico |
Research & information: general
Biology, life sciences |
| Soggetto non controllato |
non-covalent interactions
regium bonds silver(I) coinage metals pyrazolates phosphines halogen bonding hydrogen bonding sigma-hole interactions theoretical studies characterizations noncovalent interactions Lewis acids Lewis bases spodium bonds σ/π-hole interactions EDTA 2,6-diaminopurine cadmium co-crystal H-bonding π–π stacking triazinane 1,3,5-Triazacyclohexane Hirshfeld surface analysis DFT study C–H···π interaction hybridization of a nitrogen atom in sulfonamides molecular cocrystal sandwiched-layer structure C–I···F halogen bonds π···π stacking interactions PBE0-D3(BJ) calculations secondary bonding supramolecular crystal engineering tetrel bonding pnictogen bonding chalcogen bonding selenium structural chemistry main group elements π–hole interaction substituent effects vibrational spectroscopy local vibrational mode theory direct measure for π–hole interaction strength noncovalent interaction hydrogen bonding nickel Schiff bases crystallography σ-hole π-hole crystal growth supramolecular chemistry σ-hole interactions self-assembly scanning tunneling microscopy |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557727903321 |
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Frontera Antonio
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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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