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| Open AccessSpecifically bound BZIP transcription factors modulate DNA supercoiling transitions
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| Open AccessMolecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2
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| Open AccessNew insights on human IRE1 tetramer structures based on molecular modeling
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| Open AccessSimulations on the dual effects of flavonoids as suppressors of Aβ42 fibrillogenesis and destabilizers of mature fibrils
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| Open AccessANFIS grid partition framework with difference between two sigmoidal membership functions structure for validation of nanofluid flow
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| Open AccessThyroxine binding to type III iodothyronine deiodinase
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| Open AccessTheoretical insights of codoping to modulate electronic structure of \(\hbox {TiO}_2\) and \(\hbox {SrTiO}_3\) for enhanced photocatalytic efficiency
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| Open AccessMechanism for the reactivation of the peroxidase activity of human cyclooxygenases: investigation using phenol as a reducing cosubstrate
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| Open AccessA first-principles analysis of the charge transfer in magnesium corrosion
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| Open AccessComputational mechanistic study of the unimolecular dissociation of ethyl hydroperoxide and its bimolecular reactions with atmospheric species
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| Open AccessInfluence of ligand’s directional configuration, chrysenes as model compounds, on the binding activity with aryl hydrocarbon receptor
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| Open AccessIdentification and characterization of plant-derived alkaloids, corydine and corydaline, as novel mu opioid receptor agonists
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| Open AccessInsights on small molecule binding to the Hv1 proton channel from free energy calculations with molecular dynamics simulations
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| Open AccessA new approach to separate hydrogen from carbon dioxide using graphdiyne-like membrane
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| Open AccessIdentification and characterization of cytosolic malate dehydrogenase from the liver fluke Fasciola gigantica
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| Open AccessMolecular investigation into the effect of carbon nanotubes interaction with CO2 in molecular separation using microporous polymeric membranes
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- , Ali Taghvaie Nakhjiri
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| Open AccessTAO-DFT investigation of electronic properties of linear and cyclic carbon chains
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| Open AccessTheoretical investigations on mechanisms and kinetics of the CH3CFClO2· with ClO· reaction in the atmosphere
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| Open AccessComputational studies on the gas phase reaction of methylenimine (CH2NH) with water molecules
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| Open AccessTransformation of terahertz vibrational modes of cytosine under hydration
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| Open AccessCellular polyamines condense hyperphosphorylated Tau, triggering Alzheimer’s disease
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| Open Access3D MHD nonlinear radiative flow of CuO-MgO/methanol hybrid nanofluid beyond an irregular dimension surface with slip effect
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| Open AccessSoluble HLA-G expression levels and HLA-G/irinotecan association in metastatic colorectal cancer treated with irinotecan-based strategy
- Lucia Scarabel
- , Marica Garziera
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| Open AccessThe Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin
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| Open AccessLong-range Regulation of Partially Folded Amyloidogenic Peptides
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| Open AccessComparative Analyses of the Conformational Dynamics Between the Soluble and Membrane-Bound Cytokine Receptors
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| Open AccessComputational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction
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| Open AccessExamining sterically demanding lysine analogs for histone lysine methyltransferase catalysis
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| Open AccessFolding intermediate states of the parallel human telomeric G-quadruplex DNA explored using Well-Tempered Metadynamics
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| Open AccessComputational characterization of halogen vapor attachment, diffusion and desorption processes in zeolitic imidazolate framework-8
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| Open AccessCarbon Monoxide Oxidation Promoted by Surface Polarization Charges in a CuO/Ag Hybrid Catalyst
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| Open AccessStructure-antioxidant activity relationship of methoxy, phenolic hydroxyl, and carboxylic acid groups of phenolic acids
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| Open AccessCrystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning
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| Open AccessRETRACTED ARTICLE: Topological analysis of carbon and boron nitride nanotubes
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| Open AccessMutual population-shift driven antibody-peptide binding elucidated by molecular dynamics simulations
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| Open AccessSensing mechanism of a ratiometric near-infrared fluorescent chemosensor for cysteine hydropersulfide: Intramolecular charge transfer
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| Open AccessCrystal structure, Hirshfeld surface analysis and DFT studies of 5-(adamantan-1-yl)-3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole, a potential 11β-HSD1 inhibitor
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| Open AccessTranslocation through a narrow pore under a pulling force
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| Open AccessAtomistic simulations shed new light on the activation mechanisms of RORγ and classify it as Type III nuclear hormone receptor regarding ligand-binding paths
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| Open AccessPrediction of Absorption Spectrum Shifts in Dyes Adsorbed on Titania
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| Open AccessUnderstanding allosteric interactions in hMLKL protein that modulate necroptosis and its inhibition
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| Open AccessAn Improved Free Energy Perturbation FEP+ Sampling Protocol for Flexible Ligand-Binding Domains
- Filip Fratev
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| Open AccessSpontaneous Ligand Access Events to Membrane-Bound Cytochrome P450 2D6 Sampled at Atomic Resolution
- André Fischer
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| Open AccessSynthesis of new isoquinoline-base-oxadiazole derivatives as potent inhibitors of thymidine phosphorylase and molecular docking study
- Khalid Zaman
- , Fazal Rahim
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| Open AccessCO3+1 network formation in ultra-high pressure carbonate liquids
- Martin Wilding
- , Paul A. Bingham
- & John B. Parise
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| Open AccessFolding Free Energy Landscape of Ordered and Intrinsically Disordered Proteins
- Song-Ho Chong
- & Sihyun Ham
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| Open AccessStructure, Dynamics, and Wettability of Water at Metal Interfaces
- Suji Gim
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| Open AccessThe inhibition effect mechanisms of four scale inhibitors on the formation and crystal growth of CaCO3 in solution
- Changjun Li
- , Chaoyi Zhang
- & Wuping Zhang
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| Open AccessAssessment of the VDW interaction converting DMAPS from the thermal-motion form to the hydrogen-bonded form
- Masae Takahashi
- , Hiroshi Matsui
- & Nobuyuki Morimoto