Models, Chemical Concept

subject area of

• gem-Dialkyl Succinic Acids:  A Novel Class of Inhibitors for Carboxypeptidases  Academic Article
• A Complex between the Catalytic and Regulatory Subunits of Aspartate Transcarbamylase  Academic Article
• A Genetic-Algorithm-Aided Stochastic Optimization Model for Regional Air Quality Management under Uncertainty  Academic Article
• A Phenomenological Model for Particle Retention in Single, Saturated Fractures  Academic Article
• A coupled simulation-optimization approach for groundwater remediation design under uncertainty: An application to a petroleum-contaminated site  Academic Article
• A holistic numerical model to predict strain hardening and damage of UHMWPE under multiple total knee replacement kinematics and experimental validation  Academic Article
• A metabolic model for acetate uptake under anaerobic conditions by glycogen accumulating organisms: Stoichiometry, kinetics, and the effect of pH  Academic Article
• A novel approach to analyzing concentration polarization of polysaccharide solutions  Academic Article
• A novel tracer technique for the assessment of fine sediment dynamics in urban water management systems  Academic Article
• A parameterized, continuum electrostatic model for predicting protein pK_avalues  Academic Article
• A robust simulation–optimization modeling system for effluent trading—a case study of nonpoint source pollution control  Academic Article
• A study of phosphoglycerate kinase in human erythrocytes  Academic Article
• APPLICATION OF THE ONE-DIMENSIONAL ISING MODEL TO THE SECONDARY STRUCTURES IN GLOBULAR PROTEINS.  Academic Article
• Acetyltransfer Precedes Uridylyltransfer in the Formation of UDP-N-acetylglucosamine in Separable Active Sites of the Bifunctional GlmU Protein of Escherichia coli  Academic Article
• Adenine Release Is Fast in MutY-catalyzed Hydrolysis of G:A and 8-Oxo-G:A DNA Mismatches  Academic Article
• Adsorption of Heterogeneously Charged Nanoparticles on a Variably Charged Surface by the Extended Surface Complexation Approach:  Charge Regulation, Chemical Heterogeneity, and Surface Complexation  Academic Article
• Alamethicin Pyromellitate: An Ion-Activated Channel-Forming Peptide  Academic Article
• American Heart Association/American College of Cardiology Foundation Guide to Warfarin Therapy  Academic Article
• Amphipathic peptide affects the lateral domain organization of lipid bilayers  Academic Article
• An Interval-Parameter Waste-Load-Allocation Model for River Water Quality Management Under Uncertainty  Academic Article
• An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water  Academic Article
• An efficient peak assignment algorithm for two-dimensional NMR correlation spectra of framework structures  Academic Article
• An elementary derivation of the hard/soft-acid/base principle  Academic Article
• Anomalous Diffusion of Proteins Due to Molecular Crowding  Academic Article
• Aspirin inhibits formation of cholesterol rafts in fluid lipid membranes  Academic Article
• Atomic force microscopy study of thick lamellar stacks of phospholipid bilayers  Academic Article
• Biomagnification of mercury through lake trout (Salvelinus namaycush) food webs of lakes with different physical, chemical and biological characteristics  Academic Article
• Biosynthesis of Vitamin B6  Academic Article
• Biosynthesis of the piperidine nucleus. Incorporation of chirally labeled cadaverine-1-3H  Academic Article
• Boundary element modeling of electrokinetically driven fluid flow in two-dimensional microchannels  Academic Article
• Calculation of radiation-induced DNA damage from photons and tritium beta-particles  Academic Article
• Can one oxidize an atom by reducing the molecule that contains it?  Academic Article
• Catalytic Mechanism of Fungal Homoserine Transacetylase  Academic Article
• Cell Population Modeling and Parameter Estimation for Continuous Cultures of Saccharomyces cerevisiae  Academic Article
• Cellular and physiological roles of SR-BI, a lipoprotein receptor which mediates selective lipid uptake  Academic Article
• Chain Conformation of a New Class of PEG-Based Thermoresponsive Polymer Brushes Grafted on Silicon as Determined by Neutron Reflectometry  Academic Article
• Changes in molecular order across the lamellar-to-inverted hexagonal phase transition depend on the position of the double-bond in mono-unsaturated phospholipid dispersions  Academic Article
• Changes on Enological Parameters of White Wine Packaged in Bag-in-Box during Secondary Shelf Life  Academic Article
• Characterization of EGF coupling to aminated silicone rubber surfaces  Academic Article
• Chemical Exchange Reaction of Glycinatocopper(II) Complex in Water: A Theoretical Study  Academic Article
• Circumvention of Fluorophore Photobleaching in Fluorescence Fluctuation Experiments: a Beam Scanning Approach  Academic Article
• Co-operation between Polymerases and Nucleotide Synthetases in the RNA World  Academic Article
• Collagen-Based Structures Containing the Peptoid Residue N-Isobutylglycine (Nleu):  Conformational Analysis of Gly-Nleu-Pro Sequences by ¹H-NMR and Molecular Modeling  Academic Article
• Collagen-Based Structures Containing the Peptoid Residue N-Isobutylglycine (Nleu):  Synthesis and Biophysical Studies of Gly-Nleu-Pro Sequences by Circular Dichroism and Optical Rotation  Academic Article
• Competitive separation of di- vs. mono-valent cations in electrodialysis: Effects of the boundary layer properties  Academic Article
• Compositional Inheritance: Comparison of Self-assembly and Catalysis  Academic Article
• Conformational analysis of d-tubocurarine: Implications for minimal dimensions of its binding site within ion channels  Academic Article
• Conformations of bound nucleoside triphosphate effectors in aspartate transcarbamylase. Evidence for the London-Schmidt model by transferred nuclear Overhauser effects  Academic Article
• Crystal Structure of the Passenger Domain of the Escherichia coli Autotransporter EspP  Academic Article
• Crystal structures of homoserine dehydrogenase suggest a novel catalytic mechanism for oxidoreductases  Academic Article
• Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices  Academic Article
• Determination of the molecular states of the processive endocellulase Thermobifida fusca Cel9A during crystalline cellulose depolymerization  Academic Article
• Development of an Impregnated Reagent and Automation of Solid-Phase Analytical Derivatization for Carbonyls: Proof of Principle  Academic Article
• Diameter-Dependent Electron Mobility of InAs Nanowires  Academic Article
• Dielectric Relaxation and Crystallization of Ultraviscous Melt and Glassy States of Aspirin, Ibuprofen, Progesterone, and Quinidine  Academic Article
• Discovery of a novel class of aldol-derived 1,2,3-triazoles: Potent and selective inhibitors of human cytochrome P450 19A1 (aromatase)  Academic Article
• Disorder trapping during crystallization of theB2-ordered NiAl compound  Academic Article
• Dispersion Relation of Lipid Membrane Shape Fluctuations by Neutron Spin-Echo Spectrometry  Academic Article
• Displacement of Cu(II) by Ag(I) in Solvated Metal Sulfides. A DFT and AIM Computational Study  Academic Article
• Docking of calcium ions in proteins with flexible side chains and deformable backbones  Academic Article
• Dopant profiling and surface analysis of silicon nanowires using capacitance–voltage measurements  Academic Article
• Dynamical theory of spin relaxation  Academic Article
• Dynamics of interacting edge defects in copolymer lamellae  Academic Article
• Efficient synthesis and protein conjugation of β-(1→6)-d-N-acetylglucosamine oligosaccharides from the polysaccharide intercellular adhesin  Academic Article
• Elastic properties of self-assembled bilayer membranes: Analytic expressions via asymptotic expansion  Academic Article
• Electrophoretic Deposition of Manganese Dioxide−Multiwalled Carbon Nanotube Composites for Electrochemical Supercapacitors  Academic Article
• Emerging anticoagulants for the treatment of venous thromboembolism  Academic Article
• Empirical prediction of protein pKavalues with residue mutation  Academic Article
• Evaluation of a novel structural model to describe the endogenous release of lead from bone  Academic Article
• Exact solution of the CPMG pulse sequence with phase variation down the echo train: Application to R2 measurements  Academic Article
• Exact solution to the Bloch equations and application to the Hahn echo  Academic Article
• Excluded volume effects in compressed polymer brushes: A density functional theory  Academic Article
• Experimental Screening of Dihydrofolate Reductase Yields a “Test Set” of 50,000 Small Molecules for a Computational Data-Mining and Docking Competition  Academic Article
• Exposure to ultrafine particulate air pollution in the school commute: Examining low-dose route optimization with terrain-enforced dosage modelling  Academic Article
• Expression and purification of recombinant human receptor for advanced glycation endproducts in Escherichia coli  Academic Article
• Finite-size effects in biomimetic smectic films  Academic Article
• Fluorescence Correlation Spectroscopy Close to a Fluctuating Membrane  Academic Article
• Functionalized Microgel Swelling:  Comparing Theory and Experiment  Academic Article
• Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions  Academic Article
• HUMAN TRANSFERRIN, ASIALOTRANSFERRIN AND THE INTERMEDIATE FORMS  Academic Article
• Hydrogen Ion Balance during Exercise  Academic Article
• Identification of amidoheteroaryls as potent inhibitors of mutant (V600E) B-Raf kinase with in vivo activity  Academic Article
• In Vitro Selection of Kinase and Ligase Deoxyribozymes  Academic Article
• In pursuit of negative Fukui functions: molecules with very small band gaps  Academic Article
• Influence of cholesterol on the bilayer properties of monounsaturated phosphatidylcholine unilamellar vesicles  Academic Article
• Inhibition of the ANT(2″)-Ia resistance enzyme and rescue of aminoglycoside antibiotic activity by synthetic α-hydroxytropolones  Academic Article
• Interactions of drugs and toxins with permeant ions in potassium, sodium, and calcium channels.  Academic Article
• Interface pinning of immiscible gravity-exchange flows in porous media  Academic Article
• Interpenetrating Polymer Networks as a Route to Tunable Multi-responsive Biomaterials: Development of Novel Concepts  Academic Article
• Ion Solvation in Liquid Mixtures: Effects of Solvent Reorganization  Academic Article
• Isotopic fractionation during reductive dechlorination of trichloroethene by zero-valent iron: influence of surface treatment  Academic Article
• Kinetic mechanism of the GCN5-related chromosomal aminoglycoside acetyltransferase AAC(6')-Ii from Enterococcus faecium: evidence of dimer subunit cooperativity  Academic Article
• KvAP-Based Model of the Pore Region of Shaker Potassium Channel Is Consistent with Cadmium- and Ligand-Binding Experiments  Academic Article
• Laboratory evidence of natural remobilization of multicomponent DNAPL pools due to dissolution  Academic Article
• Lead monoxide α-PbO: electronic properties and point defect formation  Academic Article
• Lipid Trafficking Controls Endotoxin Acylation in Outer Membranes of Escherichia coli  Academic Article
• Mass flux from a non-aqueous phase liquid pool considering spontaneous expansion of a discontinuous gas phase  Academic Article
• Measurement of adhesion energies and Young's modulus in thin polymer films using a novel axi-symmetric peel test geometry  Academic Article
• Measurement of fluorophore concentrations and fluorescence quantum yield in tissue-simulating phantoms using three diffusion models of steady-state spatially resolved fluorescence  Academic Article
• Measuring surface and bulk relaxation in glassy polymers  Academic Article
• Mechanism of Selective Enzyme Inhibition through Uncompetitive Regulation of an Allosteric Agonist  Academic Article
• Metal sulfides in oxygenated aquatic systems: implications for the biotic ligand model  Academic Article
• Microwave-Assisted Synthesis of 3,1,2- and 2,1,8-Re(I) and ^99mTc(I)−Metallocarborane Complexes  Academic Article
• Model, prediction, and experimental verification of composition and thickness in continuous spread thin film combinatorial libraries grown by pulsed laser deposition  Academic Article
• Modeling P-Loops Domain of Sodium Channel: Homology with Potassium Channels and Interaction with Ligands  Academic Article
• Modeling of substrate degradation and oxygen consumption in waste composting processes  Academic Article
• Modulation of Agonist Binding to Human Dopamine Receptor Subtypes by l-Prolyl-l-leucyl-glycinamide and a Peptidomimetic Analog  Academic Article
• Molecular Mobility, Thermodynamics and Stability of Griseofulvin’s Ultraviscous and Glassy States from Dynamic Heat Capacity  Academic Article
• Molecular mechanism of aminoglycoside antibiotic kinase APH(3')-IIIa: roles of conserved active site residues  Academic Article
• Motional Coherence in Fluid Phospholipid Membranes  Academic Article
• Nanoparticle Flotation Collectors—The Influence of Particle Softness  Academic Article
• Natural remobilization of multicomponent DNAPL pools due to dissolution  Academic Article
• Nucleotide Selectivity of Antibiotic Kinases  Academic Article
• Numerical integration of exchange-correlation energies and potentials using transformed sparse grids  Academic Article
• On the physicochemical and chemical properties of α1-acid glycoproteins from mammalian and avian plasmas  Academic Article
• Optimization of biomolecule separation by combining microscale filtration and design-of-experiment methods  Academic Article
• Optimization of controlled release nanoparticle formulation of verapamil hydrochloride using artificial neural networks with genetic algorithm and response surface methodology  Academic Article
• Optimized sampling patterns for multidimensional T2 experiments  Academic Article
• Ordered surface carbons distinguish antifreeze proteins and their ice-binding regions  Academic Article
• Ordering of a lamella-forming fluid near an interface  Academic Article
• Origin of Self-Replicating Biopolymers: Autocatalytic Feedback Can Jump-Start the RNA World  Academic Article
• Peroxisomal membrane monocarboxylate transporters: evidence for a redox shuttle system?  Academic Article
• Pesticide Runoff Model (PeRM): A Case Study for the Kintore Creek Watershed, Ontario, Canada  Academic Article
• Phase field crystal study of deformation and plasticity in nanocrystalline materials  Academic Article
• Phase-field-crystal study of solute trapping  Academic Article
• Phosphines Bearing Alkyne Substituents: Synthesis and Hydrophosphination Polymerization  Academic Article
• Phosphorylated Derivatives That Activate or Inhibit Mammalian Adenosine Kinase Provide Insights into the Role of Pentavalent Ions in AK Catalysis  Academic Article
• Photocatalytic paper from colloidal TiO2—fact or fantasy  Academic Article
• Photocrosslinkable hyaluronic acid as an internal wetting agent in model conventional and silicone hydrogel contact lenses  Academic Article
• Photoenhanced ozone loss on solid pyrene films  Academic Article
• Platinum in silicone breast implants☆  Academic Article
• Polypeptide models of collagen. II. Solution properties of (Pro-Gly-Phe)n  Academic Article
• Polypeptide models of collagen. Solution properties of (Gly-Pro-Sar)n and (Gly-Sar-Pro)n  Academic Article
• Polyvinylamine Boronate Adhesion to Cellulose Hydrogel  Academic Article
• Polyvinylpyrrolidone Molecular Weight Controls Silica Shell Thickness on Au Nanoparticles with Diglycerylsilane as Precursor  Academic Article
• Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory  Academic Article
• Predicting the reactivity of ambidentate nucleophiles and electrophiles using a single, general-purpose, reactivity indicator  Academic Article
• Pressure-induced changes in the nuclear magnetic resonance spectra of a biopolymer in aqueous solution  Academic Article
• Property modelling of lysozyme‐crosslinker‐alginate complexes using latent variable methods  Academic Article
• Protein resistant polyurethane surfaces by chemical grafting of PEO: amino-terminated PEO as grafting reagent  Academic Article
• Purified, Recombinant TagF Protein from Bacillus subtilis 168 Catalyzes the Polymerization of Glycerol Phosphate onto a Membrane Acceptor in Vitro  Academic Article
• Qualitative discrepancy between different measures of dynamics in thin polymer films⋆  Academic Article
• Quantification of protein surfaces, volumes and atom-atom contacts using a constrained Voronoi procedure  Academic Article
• Quantitative description of analyte migration behavior based on dynamic complexation in capillary electrophoresis with one or more additives  Academic Article
• Quantitative effects of composting state variables on C/N ratio through GA-aided multivariate analysis  Academic Article
• Recruitment of multiple cell lines by collagen-synthetic copolymer matrices in corneal regeneration  Academic Article
• Reducing deformation anisotropy to achieve ultrahigh strength and ductility in Mg at the nanoscale  Academic Article
• Regulators of oxidative stress response genes in Escherichia coli and their functional conservation in bacteria  Academic Article
• Robust stochastic fuzzy possibilistic programming for environmental decision making under uncertainty  Academic Article
• Scavenging of Cd through Fe/Mn oxides within natural surface coatings  Academic Article
• Self-assembly via branching morphologies in nematic liquid-crystal nanocomposites  Academic Article
• Self-consistent field theory of polymer-ionic molecule complexation  Academic Article
• Simulation of steady-state NMR of coupled systems using Liouville space and computer algebra methods  Academic Article
• Simulation-based inexact chance-constrained nonlinear programming for eutrophication management in the Xiangxi Bay of Three Gorges Reservoir  Academic Article
• Simulation-based process optimization for surfactant-enhanced aquifer remediation at heterogeneous DNAPL-contaminated sites  Academic Article
• Size and shape of the model lipoprotein complex formed between glucagon and dimyristoylglycerophosphocholine  Academic Article
• Size-dependent nucleation kinetics at nonplanar nanowire growth interfaces  Academic Article
• Spinodal wrinkling in thin-film poly(ethylene oxide)/polystyrene bilayers  Academic Article
• Statistical Assessment of Change Point Detectors for Single Molecule Kinetic Analysis  Academic Article
• Stepwise Adsorption of Phenanthrene at the Fly Ash–Water Interface as Affected by Solution Chemistry: Experimental and Modeling Studies  Academic Article
• Stoichiometry and kinetics of acetate uptake under anaerobic conditions by an enriched culture of phosphorus-accumulating organisms at different pHs  Academic Article
• Strain-Hardening in Nano-Structured Single Phase Steels: Mechanisms and Control  Academic Article
• Structural Model for Dihydropyridine Binding to L-type Calcium Channels  Academic Article
• Structural Relaxation of Acetaminophen Glass  Academic Article
• Structural basis for streptogramin B resistance in Staphylococcus aureus by virginiamycin B lyase  Academic Article
• Structural disjoining potential for grain-boundary premelting and grain coalescence from molecular-dynamics simulations  Academic Article
• Structural modeling of calcium binding in the selectivity filter of the L-type calcium channel  Academic Article
• Superoxides from mitochondrial complex III: the role of manganese superoxide dismutase  Academic Article
• Surface properties of PEO–silicone composites: reducing protein adsorption  Academic Article
• Symmetry-based recoupling of proton chemical shift anisotropies in ultrahigh-field solid-state NMR  Academic Article
• Synthesis and Characterization of Rhenium and Technetium-99m Labeled Insulin  Academic Article
• Systemic Energy Management by Strategically Located Functional Components within Molecular Frameworks, Determined by Systems Chemistry  Academic Article
• Taming of a Poison: Biosynthesis of the NiFe-Hydrogenase Cyanide Ligands  Academic Article
• The Dissociation Chemistry of Ionized Methyl Carbamate and its Isomers Revisited: Theory and Experiment in Concert  Academic Article
• The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character  Academic Article
• The Pulmonary Biology of Isoprostanes  Academic Article
• The Wall Teichoic Acid Polymerase TagF Is Non-processive in Vitro and Amenable to Study Using Steady State Kinetic Analysis  Academic Article
• The mechanisms of hydrothermal deconstruction of lignocellulose: New insights from thermal–analytical and complementary studies  Academic Article
• The origin of life is a spatially localized stochastic transition  Academic Article
• The velocity of DNAPL fingering in water-saturated porous media: laboratory experiments and a mobile–immobile–zone model  Academic Article
• Theoretical study of interaction of winter flounder antifreeze protein with ice  Academic Article
• Thiol- and Thioether-Based Bifunctional Chelates for the {M(CO)₃}⁺ Core (M = Tc, Re)  Academic Article
• Thrombin-activable Fibrinolysis Inhibitor Attenuates (DD)E-mediated Stimulation of Plasminogen Activation by Reducing the Affinity of (DD)E for Tissue Plasminogen Activator  Academic Article
• Tracing Sequence Diversity Change of RNA-Cleaving Deoxyribozymes under Increasing Selection Pressure during in Vitro Selection  Academic Article
• Transbilayer Lipid Diffusion Promoted by Bax:  Implications for Apoptosis  Academic Article
• Transition State Analysis of Enolpyruvylshikimate 3-Phosphate (EPSP) Synthase (AroA)-Catalyzed EPSP Hydrolysis  Academic Article
• Transition-State Structure for the ADP-Ribosylation of Recombinant G_iα1 Subunits by Pertussis Toxin  Academic Article
• Unfolding of Acrylodan-Labeled Human Serum Albumin Probed by Steady-State and Time-Resolved Fluorescence Methods  Academic Article
• Universal Method for the Fabrication of Detachable Ultrathin Films of Several Transition Metal Oxides  Academic Article
• Use of continuous optimization methods to find carbon links in 2D INADEQUATE spectra  Academic Article
• Use of the Dual Potential to Rationalize the Occurrence of Some DNA Lesions (Pyrimidic Dimers)  Academic Article
• Using the general-purpose reactivity indicator: challenging examples  Academic Article
• Virtual Quantification of Metabolites by Capillary Electrophoresis-Electrospray Ionization-Mass Spectrometry: Predicting Ionization Efficiency Without Chemical Standards  Academic Article
• Wastewater treatment modelling in practice: a collaborative discussion of the state of the art  Academic Article
• Water solubilization of membrane proteins. Extensive derivatization with a novel polar derivatizing reagent.  Academic Article
• [Bayesian regularized BP neural network model for quantitative relationship between the electrochemical reduction potential and molecular structures of chlorinated aromatic compounds].  Academic Article