Computational design of the helical hairpin structure of membrane-active antibacterial peptides based on RSV glycoprotein epitope scaffold Fulltext Access 26 Pages 2018
Molecular structure, Hirshfeld surface analysis, spectroscopic (FT-IR, Laser-Raman, UV-vis. and NMR), HOMO-LUMO and NBO investigations on N-(12-amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide Fulltext Access 26 Pages 2018
Structural, vibrational, UV-vis, quantum-chemical properties, molecular docking and anti-cancer activity study of annomontine and N-hydroxyannomontine β-carboline alkaloids: A combined experimental and DFT approach Fulltext Access 26 Pages 2018
XPS and 31P NMR inquiry of Eu3+-induced structural modification in SnO-containing phosphate glass Fulltext Access 26 Pages 2018
QSAR studies of TIBO derivatives as HIV-1 reverse transcriptase inhibitors using HQSAR, CoMFA and CoMSIA Fulltext Access 26 Pages 2018
Fluorescent chemosensor based on urea/thiourea moiety for sensing of Hg(II) ions in an aqueous medium with high sensitivity and selectivity: A comparative account on effect of molecular architecture on chemosensing Fulltext Access 26 Pages 2018
Supramolecular structural motifs in compounds of acetoguanamine and various carboxylic acids: N-Hâ¯O heterosynthons and N-Hâ¯N homosynthons Fulltext Access 26 Pages 2018
Conformational and electronic properties of hydroquinone adsorption on C60 fullerenes: Doping atom, solvent and basis set effects Fulltext Access 26 Pages 2018
Microwave assisted rapid green synthesis of gold nanoparticles using Annona squamosa L peel extract for the efficient catalytic reduction of organic pollutants Fulltext Access 26 Pages 2018
In vitro cytotoxic activity of a novel Schiff base ligand derived from 2-hydroxy-1-naphthaldehyde and its mononuclear metal complexes Fulltext Access 26 Pages 2018
The protofilament architecture of a de novo designed coiled coil-based amyloidogenic peptide Fulltext Access 26 Pages 2018
Structure, electronic, optical and thermodynamic behavior on the polymerization of PMMA: A DFT investigation Fulltext Access 26 Pages 2018
Synthesis, structural, vibrational, electronic, thermal and Fukui analysis of diethyl (hydroxy(4-methoxyphenyl) methyl) phosphonate Fulltext Access 26 Pages 2018
An integrative in silico approach to the structure of Omp33-36 in Acinetobacter baumannii Fulltext Access 26 Pages 2018
Dynamic contrast-enhanced (DCE) MRI derived kinetic perfusion indices may help predicting seizure control in single calcified neurocysticercosis Fulltext Access 26 Pages 2018
Interactions of 2-phenyl-benzotriazole xenobiotic compounds with human Cytochrome P450-CYP1A1 by means of docking, molecular dynamics simulations and MM-GBSA calculations Fulltext Access 26 Pages 2018
Synthesis, spectroscopic characterization, single crystal X-ray analysis and DFT calculation of isomeric Cu(MR)2(β/γ-pic)2 complexes: First transition metal complexes of methyl red Fulltext Access 26 Pages 2018
Structural and functional insights of β-glucosidases identified from the genome of Aspergillus fumigatus Fulltext Access 26 Pages 2018
An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV-Vis, MEP diagrams, NBO, NLO, FMO) of the 1,5-methanoazocino[4,3-b]indole core structure Fulltext Access 26 Pages 2018
Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, and DFT calculations of 1,4-dimethyl-2-oxo-pyrimido[1,2-a]benzimidazole hydrate Fulltext Access 26 Pages 2018
Synthesis and characterization of a novel schiff base of 1,2-diaminopropane with substituted salicyaldehyde and its transition metal complexes: Single crystal structures and biological activities Fulltext Access 26 Pages 2018
Experimental and theoretical studies of (Z)-N-(2-chlorobenzylidene) naphthalen-1-amine and (Z)-N-(3-nitrobenzylidene)naphthalen-1-amine, and their corrosion inhibition properties Fulltext Access 26 Pages 2018
Rapid near-atomic resolution single-particle 3D reconstruction with SIMPLE Fulltext Access 26 Pages 2018
Mutational analysis of phenolic acid decarboxylase from Enterobacter sp. Px6-4. towards enhancement of binding affinity: A computational approach Fulltext Access 26 Pages 2018
A novel alkaloid isolated from Crotalaria paulina and identified by NMR and DFT calculations Fulltext Access 26 Pages 2018
Solid-state supramolecular structure of tetrakis(1-(diaminomethylene)thiouron-1-ium) pyromellate Fulltext Access 26 Pages 2018
Encapsulation of boswellic acid with β- and hydroxypropyl-β-cyclodextrin: Synthesis, characterization, in vitro drug release and molecular modelling studies Fulltext Access 26 Pages 2018
Some new metal(II) complexes based on bis-Schiff base ligand derived from 2-acetylethiophine and 2,6-diaminopyridine: Syntheses, structural investigation, thermal, fluorescence and catalytic activity studies Fulltext Access 27 Pages 2018
Gabapentin-base synthesis and theoretical studies of biologically active compounds: N-cyclohexyl-3-oxo-2-(3-oxo-2-azaspiro[4.5] decan-2-yl)-3-arylpropanamides and N-(tert-butyl)-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-2-arylacetamide derivatives Fulltext Access 27 Pages 2018
Investigation of charge-transfer hydrogen bonding interaction of 1-(2-pyridylazo)-2-naphthol (PAN) and 4-(2-Pyridylazo)resorcinol (PAR) with chloranilic acid through experimental and DFT studies Fulltext Access 27 Pages 2018
Conserved association of Argonaute 1 and 2 proteins with miRNA and siRNA pathways throughout insect evolution, from cockroaches to flies Fulltext Access 27 Pages 2018
PRDM14, a putative histone methyl-transferase, interacts with and decreases the stability and activity of the HOXA1 transcription factor Fulltext Access 27 Pages 2018
Hydrothermal synthesis of chiral inorganic-organic CoII complex: Structural, thermal and catalytic evaluation Fulltext Access 27 Pages 2018
Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent Fulltext Access 27 Pages 2018
Hydrothermal synthesis, crystal structure, luminescent and magnetic properties of a new mononuclear GdIII coordination complex Fulltext Access 27 Pages 2018
Ag-doped CdO nanocatalysts: Preparation, characterization and catechol oxidase activity Fulltext Access 27 Pages 2018
Synthesis, spectroscopic, DFT studies and biological activity of some ruthenium carbonyl derivatives of bis-(salicylaldehyde)phenylenediimine Schiff base ligand Fulltext Access 27 Pages 2018
Synthesis and characterization of novel Cu(II) complex coated Fe3O4@SiO2 nanoparticles for catalytic performance Fulltext Access 27 Pages 2018
Crystal structure, DNA binding, cleavage, antioxidant and antibacterial studies of Cu(II), Ni(II) and Co(III) complexes with 2-((furan-2-yl)methylimino)methyl)-6-ethoxyphenol Schiff base Fulltext Access 27 Pages 2018
Copper(II) and zinc(II) as metal-carboxylate coordination complexes based on (1-methyl-1H-benzo[d]imidazol-2-yl) methanol derivative: Synthesis, crystal structure, spectroscopy, DFT calculations and antioxidant activity Fulltext Access 27 Pages 2018
STrategically Acquired Gradient Echo (STAGE) imaging, part I: Creating enhanced T1 contrast and standardized susceptibility weighted imaging and quantitative susceptibility mapping Fulltext Access 27 Pages 2018
Synthesis, spectroscopic and DFT studies of novel 4-(morpholinomethyl)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid Fulltext Access 27 Pages 2018
Experimental and theoretical characterization of organic salt: 2-((4-bromophenyl)amino) pyrido[1,2-a] quinoxalin-11-ium bromide monohydrate synthesized via oxidative cyclization Fulltext Access 27 Pages 2018
Spectral, optical and cytotoxicity studies on 2-isonicotinoyl-N-phenylhydrazine-1-carboxamide(H3L) and some of its metal complexes Fulltext Access 27 Pages 2018
Induction of chirality through change of substitution in cadmium (II) complexes of 2-benzoylpyridine and 2-acetylpyridine based Schiff bases - Crystal structure, luminescence and thermal properties Fulltext Access 27 Pages 2018
Targeting heparanase to the mammary epithelium enhances mammary gland development and promotes tumor growth and metastasis Fulltext Access 27 Pages 2018
Synthesis, anti-inflammatory evaluation in vivo and docking studies of some new 5-(benzo[b]furan-2-ylmethyl)-6-methyl-pyridazin-3(2H)-one derivatives Fulltext Access 27 Pages 2018
New strategies for the synthesis of naphthoquinones employing Cu(II) complexes: Crystal structures and cytotoxicity Fulltext Access 27 Pages 2018
Theoretical NMR and conformational analysis of solvated oximes for organophosphates-inhibited acetylcholinesterase reactivation Fulltext Access 27 Pages 2018
C-PUGP: A cluster-based positive unlabeled learning method for disease gene prediction and prioritization Fulltext Access 27 Pages 2018
Interactome based biomarker discovery for irritable bowel syndrome-A systems biology approach Fulltext Access 27 Pages 2018
Map Challenge assessment: Fair comparison of single particle cryoEM reconstructions Fulltext Access 27 Pages 2018
Bio-activity of aminosulfonyl ureas in the light of nucleic acid bases and DNA base pair interaction Fulltext Access 27 Pages 2018
3D micro structural analysis of human cortical bone in paired femoral diaphysis, femoral neck and radial diaphysis Fulltext Access 27 Pages 2018
3D QSAR studies, molecular docking and ADMET evaluation, using thiazolidine derivatives as template to obtain new inhibitors of PIM1 kinase Fulltext Access 27 Pages 2018
Exciton states and optical properties of the CP26 photosynthetic protein Fulltext Access 27 Pages 2018
Antioxidant and antitumor activities of Cr(III), Mn(II), Fe(III), Cd(II), Zn(II) and Hg(II) complexes containing a carbohydrazone ligand ending by 4-pyridyl ring Fulltext Access 27 Pages 2018
Copper(II) complexes with isoxazole Schiff bases: Synthesis, spectroscopic investigation, DNA binding and nuclease activities, antioxidant and antimicrobial studies Fulltext Access 27 Pages 2018
4-Chloro-2-(5,6-dihydro-benzo[4,5]imidazo[1,2-c]quinazolin-6-yl)-phenol (HL); synthesis, characterization, crystal structure, Hirshfeld surface analysis and BSA binding studies Fulltext Access 27 Pages 2018
Synthesis, characterization and semiconducting behavior of N,2,5-trisubstituted pyrroles Fulltext Access 27 Pages 2018
Efficiency of NaHSO4 modified periodic mesoporous organosilica magnetic nanoparticles as a new magnetically separable nanocatalyst in the synthesis of [1,2,4]triazolo quinazolinone/pyrimidine derivatives Fulltext Access 27 Pages 2018
Experimental vibrational spectroscopy (FTIR and FT-Raman) of D-tryptophan and its anharmonic theoretical studies using density functional theory Fulltext Access 27 Pages 2018
Tissue alignment enhances remodeling potential of tendon-derived cells - Lessons from a novel microtissue model of tendon scarring Fulltext Access 27 Pages 2018
Impact of intracellular ionic strength on dimer binding in the NF-kB Inducing kinase Fulltext Access 27 Pages 2018
Synthesis, characterisation and structure determination of 3-[(1Z)-{2-[bis({[(2-methylphenyl)methyl]sulfanyl})methylidene]hydrazin-1-ylidene}methyl]benzene-1,2-diol Fulltext Access 27 Pages 2018
Use of reverse cross-polarization for editing solid-state proton NMR spectra Fulltext Access 27 Pages 2018
Synthesis, spectroscopic characterization, and DFT studies of 1,2,3-triazole-based organosilicon compounds Fulltext Access 27 Pages 2018
Potential prediction of patient survival and chemotherapeutic sensitivity in cholangiocarcinoma using FTIR microspectroscopy Fulltext Access 27 Pages 2018
Solution structure of an archaeal DUF61 family protein SSO0941 encoded by a gene in the operon of box C/D RNA protein complexes Fulltext Access 27 Pages 2018
Computational insight into the phthalocyanine-DNA binding via docking and molecular dynamics simulations Fulltext Access 28 Pages 2018
HDAC1 interacts with the p50 NF-κB subunit via its nuclear localization sequence to constrain inflammatory gene expression Fulltext Access 28 Pages 2018
New zonal structure and transition of the membrane to mammillae in the eggshell of chicken Gallus domesticus Fulltext Access 28 Pages 2018
Histone variants H3.3 and H2A.Z are incorporated into the β-globin locus during transcription activation via different mechanisms Fulltext Access 28 Pages 2018
Synthesis and characterization of dumbbell-like BTD-based derivatives to engineer organic building blocks in solid-state Fulltext Access 28 Pages 2018
Conformational plasticity of the response regulator CpxR, a key player in Gammaproteobacteria virulence and drug-resistance Fulltext Access 28 Pages 2018
The histone methyltransferase SETD1A regulates thrombomodulin transcription in vascular endothelial cells Fulltext Access 28 Pages 2018
Preparation, growth and characterization of nonvacuum Cu-doped ZnO thin films Fulltext Access 28 Pages 2018
Clustering based drug-drug interaction networks for possible repositioning of drugs against EGFR mutations: Clustering based DDI networks for EGFR mutations Fulltext Access 28 Pages 2018
The anesthetic action of some polyhalogenated ethers-Monte Carlo method based QSAR study Fulltext Access 28 Pages 2018
New insights into the in vitro biological effects, in silico docking and chemical profile of clary sage - Salvia sclarea L. Fulltext Access 28 Pages 2018
Integrated microRNA and mRNA expression profile analysis of tumor-associated macrophages after exposure to single-dose irradiation Fulltext Access 28 Pages 2018
Imidazolium ionic liquids as effective antiseptics and disinfectants against drug resistant S. aureus: In silico and in vitro studies Fulltext Access 28 Pages 2018
First cyano-bridged coordination polymers based on N,N'-chelated Ag(I) ions and octahedral rhenium(III) chalcocyanide clusters exhibiting unusually long-lived photoluminescence Fulltext Access 28 Pages 2018
Synthesis and characterization of three new Cd(II) coordination polymers with bidentate flexible ligands: Formation of 3D and 1D structures Fulltext Access 28 Pages 2018
Crystal packing, high-temperature phase transition, second-order nonlinear optical and biological activities in a hybrid material: [(S)C7H16N2][CuBr4] Fulltext Access 28 Pages 2018
DFT calculations, crystal structure, Hirshfeld surface analyses and antibacterial studies of a new tetrachlorocuprate salt: (C6H16N2O)[CuCl4] Fulltext Access 28 Pages 2018
Synthesis, crystal structures, computational studies and antimicrobial activity of new designed bis((5-aryl-1,3,4-oxadiazol-2-yl)thio)alkanes Fulltext Access 28 Pages 2018
Structural symmetry changes in SmB6 - 2D correlation spectroscopy and principal component analysis Fulltext Access 28 Pages 2018
2D Raman study of the healthy and epileptic rat cerebellar cortex tissue Fulltext Access 28 Pages 2018
Synthesis, characterization, nucleic acid interactions and photoluminescent properties of methaniminium hydrazone Schiff base and its Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes Fulltext Access 28 Pages 2018
Mixed-ligand complexes of zinc(II) with 1,1-dicyanoethylene-2,2-dithiolate and N-donor ligands: A combined experimental and theoretical study Fulltext Access 28 Pages 2018
Naphthaldimine-based simple glucose derivative as a highly selective sensor for colorimetric detection of Cu2+ ion in aqueous media Fulltext Access 28 Pages 2018
A coumarin-pyrazolone based fluorescent probe for selective colorimetric and fluorimetric fluoride detection: Synthesis, spectroscopic properties and DFT calculations Fulltext Access 28 Pages 2018
Toward the identification of a reliable 3D-QSAR model for the protein tyrosine phosphatase 1B inhibitors Fulltext Access 28 Pages 2018
Synthesis, crystal structures and luminescence properties of new multi-component co-crystals of isostructural Co(II) and Zn(II) complexes Fulltext Access 28 Pages 2018
Experimental and computational approaches to the analysis of the molecular structure of (E)-3-(3-(4-nitrophenyl)triaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile Fulltext Access 28 Pages 2018