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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  
Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Mineral Surface Reactions at the Nanoscale
Mineral Surface Reactions at the Nanoscale
Autore Putnis Christine V
Pubbl/distr/stampa MDPI - Multidisciplinary Digital Publishing Institute, 2019
Descrizione fisica 1 electronic resource (220 p.)
Soggetto non controllato metadynamics
minerals
microstructure
dissolution-reprecipitation
stabilization
albite
mineral-water interface
simulation
krennerite
mineralogy
mineral replacement
calcite
pyrite
dissolution-precipitation
goethite
recrystallization
gold-(silver) tellurides
isotopes
non-classical nucleation
calaverite
interfacial precipitation
toxic metals
metasomatism
adsorption
amorphous
pre-nucleation clusters
surface
dissolution
hematite
cyanide
MOFs
leaching
Raman spectroscopy
sodalite
carbonation
rate spectra
retreat velocity
additives
liquid precursors
bioaragonite
brucite
kinetics
re-adsorption
brushite
polymorphs
hydrothermal experiments
apatite
ferrihydrite
mesocrystals
catalysts
carbonic anhydrase
XPS
replacement reaction
mineral growth
carbon capture and storage
interfaces
citrate
classical nucleation theory
REEs
phosphate
wollastonite
polarization microscopy
natural porous gold
sylvanite
analcime
calcium phosphate
Fe atom exchange
nepheline
biomineralisation
interface-coupled dissolution-reprecipitation
hydrothermal method
ISBN 3-03897-897-3
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Record Nr. UNINA-9910346854403321
Putnis Christine V  
MDPI - Multidisciplinary Digital Publishing Institute, 2019
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
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
Wade Rebecca  
MDPI - Multidisciplinary Digital Publishing Institute, 2019
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui