Keywords: پیوند محاسباتی; CDR; complementarity-determining region; Fab; fragment antigen-binding; Fc; fragment crystallizable; FR; framework region; Fv; fragment variable; RMSD; root-mean-square deviation; Antibody conformational changes; Complementarity determining regions; Compu
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Keywords: پیوند محاسباتی; Fluorocurcuminoids; Curcuminoid-BF2 adducts; Fluorinated CUR-pyrazoles and isoxazoles; X-ray analysis; in-vitro bioassay; Computational docking;
Keywords: پیوند محاسباتی; AIns; iatrogenic insulin amyloid; ThT; thioflavin T; ANS; 8 anilinonaphthalene-1-sulfonic acid; APRs; aggregation prone regions; hIAPP; human islet amyloid polypeptide; CD; circular dichroism; TEM; transmission electron microscopy; PDB; protein data bank;
In vivo anesthetic effect and mechanism of action of active compounds from Alpinia galanga oil on Cyprinus carpio (koi carp)
Keywords: پیوند محاسباتی; 1,8-Cineole; 4-Allylphenyl acetate; Methyl eugenol; Computational docking; GABAA benzodiazepine-binding site; AGO; Alpinia galanga oil; BZD; Benzodiazepine; GABAA; γ-Aminobutyric acid type A; NMDA; N-methyl-d-aspartate; ÎGbind; Binding energy; Ki; Inhib
Modeling of interactions between functional domains of ALDH1L1
Keywords: پیوند محاسباتی; Aldehyde dehydrogenase; ALDH1L1; Formyltransferase; Computational docking; Acyl carrier protein; 4'-phosphopantetheine prosthetic group; ALDH; aldehyde dehydrogenase; ACP; acyl carrier protein; 4-PP; 4'-phosphopantetheine; 10-fTHF; 10-formyltetrahydrofola
Structural and energy determinants in protein-RNA docking
Keywords: پیوند محاسباتی; Protein-RNA interactions; Structural modelling; Computational docking; Scoring functions; Residue-ribonucleotide potentials;
Synthesis, biochemical evaluation, and molecular modeling studies of aryl and arylalkyl di-n-butyl phosphates, effective butyrylcholinesterase inhibitors
Keywords: پیوند محاسباتی; Cholinesterase; Alzheimer's disease; Organophosphates; Enzyme inhibition; Computational docking;
Combined in silico approaches for the identification of novel inhibitors of human islet amyloid polypeptide (hIAPP) fibrillation
Keywords: پیوند محاسباتی; Islet amyloid polypeptide; Protein structure prediction; Pharmacophore modeling; Computational docking; Molecular dynamics simulation; Binding free energy;
Venom-derived peptides inhibiting Kir channels: Past, present, and future
Keywords: پیوند محاسباتی; Bee venom; Bioinformatics; Computational docking; Homology modeling; Molecular dynamics; Inwardly rectifying potassium channels; Ion channel structure; Protein-protein interactions; Venom peptides; Virtual screening; Electrophysiology;
Fluoro-curcuminoids and curcuminoid-BF2 adducts: Synthesis, X-ray structures, bioassay, and computational/docking study
Keywords: پیوند محاسباتی; Fluorocurcuminoids; Curcuminoid-BF2 adducts; Synthesis; X-ray analysis; In-vitro bioassay; Computational docking;
Prediction of binding modes between protein l-isoaspartyl (d-aspartyl) O-methyltransferase and peptide substrates including isomerized aspartic acid residues using in silico analytic methods for the substrate screening
Keywords: پیوند محاسباتی; Protein l-isoaspartyl (d-aspartyl) O-methyltransferase; Substrate recognition; Computational docking; Molecular dynamics simulation; Intramolecular hydrogen bond
A computational design approach for virtual screening of peptide interactions across K+ channel families
Keywords: پیوند محاسباتی; Homology modeling; Computational docking; Virtual screening; Ion channels; Venom peptides; Protein–protein interactions
Comparative assessment of machine-learning scoring functions on PDBbind 2013
Keywords: پیوند محاسباتی; Random forest; Principal component analysis; Computational docking; Scoring function; Virtual screening; Complex binding affinity
Machine learning in computational docking
Keywords: پیوند محاسباتی; Machine learning; Random forest; Support vector machine; Drug discovery; Computational docking; Scoring function; Virtual screening; Complex binding affinity; Ligands ranking accuracy; Force field interaction; Pharmacophore fingerprint
Alditols and monosaccharides from sorghum vinegar can attenuate platelet aggregation by inhibiting cyclooxygenase-1 and thromboxane-A2 synthase
Keywords: پیوند محاسباتی; AA; arachidonic acid; ADP; adenosine diphosphate; AME; alditols and monosaccharides extract; ASA; acetylsalicylic acid; COX1; Cyclooxygenase-1; GC-MS; gas chromatography-mass spectrometry; NS; normal saline; PGG2; prostaglandin G2; PGH2; prostaglandin
Predicting the structures of complexes between phosphoinositide 3-kinase (PI3K) and romidepsin-related compounds for the drug design of PI3K/histone deacetylase dual inhibitors using computational docking and the ligand-based drug design approach
Keywords: پیوند محاسباتی; Phosphoinositide 3-kinase; Romidepsin; Dual inhibitor; Computational docking; Molecular superposition; Molecular dynamics simulation;
Computational modeling of protein-RNA complex structures
Keywords: پیوند محاسباتی; RNA; Protein; RNP; Protein-RNA binding; Macromolecular complex; Computational docking; Structural bioinformatics;
Drug screening strategy for human membrane proteins: From NMR protein backbone structure to in silica- and NMR-screened hits
Keywords: پیوند محاسباتی; hIMPs; human integral membrane proteins; CF; cell-free; HI; hypoxia-induced; MD; molecular dynamics; DMPC; 1,2-dimyristoyl-sn-glycero-3-phosphocholine; LMPG; 1-myristoyl-2-hydroxy-sn-glycero-3-[phospho-rac-(1-glycerol); Human membrane proteins; NMR screen
Benzoquinones as inhibitors of botulinum neurotoxin serotype A
Keywords: پیوند محاسباتی; Benzoquinone; Irreversible inhibitor; Covalent inhibitor; Naphthoquinone; Juglone; Naphthazarin; Botulinum neurotoxin; Fragment-based design; Rational design; Computational docking; Cysteine targeting
Inhibition of myeloperoxidase: Evaluation of 2H-indazoles and 1H-indazolones
Keywords: پیوند محاسباتی; Myeloperoxidase; Davis-Beirut reaction; 2H-Indazole; Structure-activity relationship; Computational docking;
Structural requirements for inhibitory effects of bisphenols on the activity of the sarco/endoplasmic reticulum calcium ATPase
Keywords: پیوند محاسباتی; Calcium homeostasis; Fluorescence imaging; Bisphenol A; Calcium ion transport; Computational docking; Toxicity; ATPase activity assay;
Binding of bis-ANS to Bacillus subtilis lipase: A combined computational and experimental investigation
Keywords: پیوند محاسباتی; Bis-ANS; Computational docking; Molecular dynamic simulation; Time-resolved fluorescence; Single mutants;
Discovery of a new small-molecule inhibitor of p53-MDM2 interaction using a yeast-based approach
Keywords: پیوند محاسباتی; Xanthone derivatives; Inhibitor of p53-MDM2 interaction; Computational docking; Yeast-based assays; Antitumor activity;
Computational, electrochemical, and spectroscopic, studies of acetycholinesterase covalently attached to carbon nanotubes
Keywords: پیوند محاسباتی; Carbon nanotubes; Covalent binding; Acetilcholinesterase; FT-IR; Cyclic voltammetry; EIS; Computational docking
A molecular model of the enantioselective liquid chromatographic separation of (R,S)-ifosfamide and its N-dechloroethylated metabolites on a teicoplanin aglycon chiral stationary phase
Keywords: پیوند محاسباتی; Teicoplanin chiral stationary phase; Macrocyclic antibiotics; Chiral recognition; Oxazaphosphorine; Computational docking; Chiral chromatography
Discovery of novel regulators of aldehyde dehydrogenase isoenzymes
Keywords: پیوند محاسباتی; Aldehyde dehydrogenase; High-throughput screening; Computational docking
Cooperative binding of a quinoline derivative to an RNA stem loop containing a dangling end
Keywords: پیوند محاسباتی; RNA; Quinoline; Computational docking; autodock
Interaction of aromatic imino glycoconjugates with jacalin: experimental and computational docking studies
Keywords: پیوند محاسباتی; Jacalin; Agglutination inhibition; Fluorescence quenching; Isothermal titration calorimetry; Far- and near-UV CD; Computational docking
Inhibiting the inhibitors: Retro-inverso Smac peptides
Keywords: پیوند محاسباتی; Apoptosis; Smac; Inhibitor of apoptosis proteins; Computational docking
Binding affinity of fluorochromes and fluorescent proteins to Taxol™ crystals
Keywords: پیوند محاسباتی; Taxol crystals; Spherulites; Tubulin; Fluorochromes; Binding energy; Computational docking
Toward a rational design of selective multi-trypanosomatid inhibitors: A computational docking study
Keywords: پیوند محاسباتی; Computational docking; Trypanosomatid inhibitors; Trypanosoma cruzi; Trypanosoma brucei; Triosephosphate isomerase; Aromatic clusters