Models, Chemical Concept

subject area of

• gem-Dialkyl Succinic Acids:  A Novel Class of Inhibitors for Carboxypeptidases  Journal Articles
• A Complex between the Catalytic and Regulatory Subunits of Aspartate Transcarbamylase  Journal Articles
• A Genetic-Algorithm-Aided Stochastic Optimization Model for Regional Air Quality Management under Uncertainty  Journal Articles
• A New Strategy To Improve the Metabolic Stability of Lactone: Discovery of (20S,21S)-21-Fluorocamptothecins as Novel, Hydrolytically Stable Topoisomerase I Inhibitors  Journal Articles
• A Phenomenological Model for Particle Retention in Single, Saturated Fractures  Journal Articles
• A coupled simulation-optimization approach for groundwater remediation design under uncertainty: An application to a petroleum-contaminated site  Journal Articles
• A holistic numerical model to predict strain hardening and damage of UHMWPE under multiple total knee replacement kinematics and experimental validation  Journal Articles
• A metabolic model for acetate uptake under anaerobic conditions by glycogen accumulating organisms: Stoichiometry, kinetics, and the effect of pH  Journal Articles
• A new insight into Fenton and Fenton-like processes for water treatment: Part II. Influence of organic compounds on Fe(III)/Fe(II) interconversion and the course of reactions  Journal Articles
• A novel approach to analyzing concentration polarization of polysaccharide solutions  Journal Articles
• A novel tracer technique for the assessment of fine sediment dynamics in urban water management systems  Journal Articles
• A parameterized, continuum electrostatic model for predicting protein pK_a values  Journal Articles
• A robust simulation–optimization modeling system for effluent trading—a case study of nonpoint source pollution control  Journal Articles
• A study of phosphoglycerate kinase in human erythrocytes  Journal Articles
• APPLICATION OF THE ONE‐DIMENSIONAL ISING MODEL TO THE SECONDARY STRUCTURES IN GLOBULAR PROTEINS.  Journal Articles
• Acetyltransfer Precedes Uridylyltransfer in the Formation of UDP-N-acetylglucosamine in Separable Active Sites of the Bifunctional GlmU Protein of Escherichia coli  Journal Articles
• Adenine Release Is Fast in MutY-catalyzed Hydrolysis of G:A and 8-Oxo-G:A DNA Mismatches  Journal Articles
• American Heart Association/American College of Cardiology Foundation Guide to Warfarin Therapy  Journal Articles
• An Interval-Parameter Waste-Load-Allocation Model for River Water Quality Management Under Uncertainty  Journal Articles
• An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water  Journal Articles
• An efficient peak assignment algorithm for two-dimensional NMR correlation spectra of framework structures  Journal Articles
• An elementary derivation of the hard/soft-acid/base principle  Journal Articles
• Anomalous Diffusion of Proteins Due to Molecular Crowding  Journal Articles
• Aspirin inhibits formation of cholesterol rafts in fluid lipid membranes  Journal Articles
• Atomic force microscopy study of thick lamellar stacks of phospholipid bilayers  Journal Articles
• Autocatalytic Symmetry Breaking and Chiral Amplification in a Feedback Network Combining Amino Acid Synthesis and Ligation.  Journal Articles
• Biomagnification of mercury through lake trout (Salvelinus namaycush) food webs of lakes with different physical, chemical and biological characteristics  Journal Articles
• Biosynthesis of Vitamin B6  Journal Articles
• Boundary element modeling of electrokinetically driven fluid flow in two‐dimensional microchannels  Journal Articles
• Calculation of radiation-induced DNA damage from photons and tritium beta-particles  Journal Articles
• Can one oxidize an atom by reducing the molecule that contains it?  Journal Articles
• Catalytic Mechanism of Fungal Homoserine Transacetylase  Journal Articles
• Cell Population Modeling and Parameter Estimation for Continuous Cultures of Saccharomyces cerevisiae  Journal Articles
• Cellular and physiological roles of SR-BI, a lipoprotein receptor which mediates selective lipid uptake  Journal Articles
• Chain Conformation of a New Class of PEG-Based Thermoresponsive Polymer Brushes Grafted on Silicon as Determined by Neutron Reflectometry  Journal Articles
• Changes on Enological Parameters of White Wine Packaged in Bag‐in‐Box during Secondary Shelf Life  Journal Articles
• Characterization of EGF coupling to aminated silicone rubber surfaces  Journal Articles
• Circumvention of Fluorophore Photobleaching in Fluorescence Fluctuation Experiments: a Beam Scanning Approach  Journal Articles
• Co-operation between Polymerases and Nucleotide Synthetases in the RNA World  Journal Articles
• Collagen-Based Structures Containing the Peptoid Residue N-Isobutylglycine (Nleu):  Conformational Analysis of Gly-Nleu-Pro Sequences by ¹H-NMR and Molecular Modeling  Journal Articles
• Collagen-Based Structures Containing the Peptoid ResidueN-Isobutylglycine (Nleu):  Synthesis and Biophysical Studies of Gly-Nleu-Pro Sequences by Circular Dichroism and Optical Rotation  Journal Articles
• Competitive separation of di- vs. mono-valent cations in electrodialysis: Effects of the boundary layer properties  Journal Articles
• Compositional Inheritance: Comparison of Self-assembly and Catalysis  Journal Articles
• Conformational analysis of d-tubocurarine: Implications for minimal dimensions of its binding site within ion channels  Journal Articles
• Conformations of bound nucleoside triphosphate effectors in aspartate transcarbamylase. Evidence for the London-Schmidt model by transferred nuclear Overhauser effects  Journal Articles
• Crystal Structure of the Passenger Domain of the Escherichia coli Autotransporter EspP  Journal Articles
• Crystal structures of homoserine dehydrogenase suggest a novel catalytic mechanism for oxidoreductases  Journal Articles
• Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices  Journal Articles
• Determination of the molecular states of the processive endocellulase Thermobifida fusca Cel9A during crystalline cellulose depolymerization  Journal Articles
• Development of an Impregnated Reagent and Automation of Solid-Phase Analytical Derivatization for Carbonyls: Proof of Principle  Journal Articles
• Diameter-Dependent Electron Mobility of InAs Nanowires  Journal Articles
• Discovery of a novel class of aldol-derived 1,2,3-triazoles: Potent and selective inhibitors of human cytochrome P450 19A1 (aromatase)  Journal Articles
• Disorder trapping during crystallization of theB2-ordered NiAl compound  Journal Articles
• Dispersion Relation of Lipid Membrane Shape Fluctuations by Neutron Spin-Echo Spectrometry  Journal Articles
• Displacement of Cu(II) by Ag(I) in Solvated Metal Sulfides. A DFT and AIM Computational Study  Journal Articles
• Docking of calcium ions in proteins with flexible side chains and deformable backbones  Journal Articles
• Dopant profiling and surface analysis of silicon nanowires using capacitance–voltage measurements  Journal Articles
• Dynamical theory of spin relaxation  Journal Articles
• Dynamics of interacting edge defects in copolymer lamellae  Journal Articles
• Effect of Co doping on catalytic activity of small Pt clusters.  Journal Articles
• Efficient synthesis and protein conjugation of β-(1→6)-d-N-acetylglucosamine oligosaccharides from the polysaccharide intercellular adhesin  Journal Articles
• Elastic properties of self-assembled bilayer membranes: Analytic expressions via asymptotic expansion  Journal Articles
• Electrophoretic Deposition of Manganese Dioxide−Multiwalled Carbon Nanotube Composites for Electrochemical Supercapacitors  Journal Articles
• Emerging anticoagulants for the treatment of venous thromboembolism  Journal Articles
• Empirical prediction of protein pK_avalues with residue mutation  Journal Articles
• Evaluation of a novel structural model to describe the endogenous release of lead from bone  Journal Articles
• Exact solution of the CPMG pulse sequence with phase variation down the echo train: Application to R2 measurements  Journal Articles
• Exact solution to the Bloch equations and application to the Hahn echo  Journal Articles
• Excluded volume effects in compressed polymer brushes: A density functional theory  Journal Articles
• Experimental Screening of Dihydrofolate Reductase Yields a “Test Set” of 50,000 Small Molecules for a Computational Data-Mining and Docking Competition  Journal Articles
• Exposure to ultrafine particulate air pollution in the school commute: Examining low-dose route optimization with terrain-enforced dosage modelling  Journal Articles
• Finite-size effects in biomimetic smectic films  Journal Articles
• Fluorescence Correlation Spectroscopy Close to a Fluctuating Membrane  Journal Articles
• Functionalized Microgel Swelling:  Comparing Theory and Experiment  Journal Articles
• Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions  Journal Articles
• HUMAN TRANSFERRIN, ASIALOTRANSFERRIN AND THE INTERMEDIATE FORMS  Journal Articles
• How consistent are we? Interlaboratory comparison study in fathead minnows using the model estrogen 17α‐ethinylestradiol to develop recommendations for environmental transcriptomics  Journal Articles
• Hydrogen Ion Balance during Exercise  Journal Articles
• Identification of amidoheteroaryls as potent inhibitors of mutant (V600E) B-Raf kinase with in vivo activity  Journal Articles
• In Vitro Selection of Kinase and Ligase Deoxyribozymes  Journal Articles
• In pursuit of negative Fukui functions: molecules with very small band gaps  Journal Articles
• Influence of cholesterol on the bilayer properties of monounsaturated phosphatidylcholine unilamellar vesicles  Journal Articles
• Inhibition of the ANT(2″)-Ia resistance enzyme and rescue of aminoglycoside antibiotic activity by synthetic α-hydroxytropolones  Journal Articles
• Interactions of drugs and toxins with permeant ions in potassium, sodium, and calcium channels.  Journal Articles
• Interface pinning of immiscible gravity-exchange flows in porous media  Journal Articles
• Interpenetrating Polymer Networks as a Route to Tunable Multi-responsive Biomaterials: Development of Novel Concepts  Journal Articles
• Ion Solvation in Liquid Mixtures: Effects of Solvent Reorganization  Journal Articles
• Isotopic fractionation during reductive dechlorination of trichloroethene by zero-valent iron: influence of surface treatment  Journal Articles
• Kinetic mechanism of the GCN5-related chromosomal aminoglycoside acetyltransferase AAC(6')-Ii from Enterococcus faecium: evidence of dimer subunit cooperativity  Journal Articles
• KvAP-Based Model of the Pore Region of Shaker Potassium Channel Is Consistent with Cadmium- and Ligand-Binding Experiments  Journal Articles
• Laboratory evidence of natural remobilization of multicomponent DNAPL pools due to dissolution  Journal Articles
• Lead monoxide α-PbO: electronic properties and point defect formation  Journal Articles
• Lipid Trafficking Controls Endotoxin Acylation in Outer Membranes of Escherichia coli  Journal Articles
• Mass flux from a non-aqueous phase liquid pool considering spontaneous expansion of a discontinuous gas phase  Journal Articles
• Measurement of adhesion energies and Young's modulus in thin polymer films using a novel axi-symmetric peel test geometry  Journal Articles
• Measurement of fluorophore concentrations and fluorescence quantum yield in tissue-simulating phantoms using three diffusion models of steady-state spatially resolved fluorescence  Journal Articles
• Measuring surface and bulk relaxation in glassy polymers  Journal Articles
• Mechanism of Selective Enzyme Inhibition through Uncompetitive Regulation of an Allosteric Agonist  Journal Articles
• Metal sulfides in oxygenated aquatic systems: implications for the biotic ligand model  Journal Articles
• Microwave-Assisted Synthesis of 3,1,2- and 2,1,8-Re(I) and ^99mTc(I)−Metallocarborane Complexes  Journal Articles
• Model, prediction, and experimental verification of composition and thickness in continuous spread thin film combinatorial libraries grown by pulsed laser deposition  Journal Articles
• Modeling P-Loops Domain of Sodium Channel: Homology with Potassium Channels and Interaction with Ligands  Journal Articles
• Modeling of substrate degradation and oxygen consumption in waste composting processes  Journal Articles
• Modulation of Agonist Binding to Human Dopamine Receptor Subtypes by l-Prolyl-l-leucyl-glycinamide and a Peptidomimetic Analog  Journal Articles
• Molecular mechanism of aminoglycoside antibiotic kinase APH(3')-IIIa: roles of conserved active site residues  Journal Articles
• Motional Coherence in Fluid Phospholipid Membranes  Journal Articles
• Nanoparticle Flotation Collectors—The Influence of Particle Softness  Journal Articles
• Natural remobilization of multicomponent DNAPL pools due to dissolution  Journal Articles
• Nucleotide Selectivity of Antibiotic Kinases  Journal Articles
• Numerical integration of exchange-correlation energies and potentials using transformed sparse grids  Journal Articles
• On the physicochemical and chemical properties of α1-acid glycoproteins from mammalian and avian plasmas  Journal Articles
• Optimization of biomolecule separation by combining microscale filtration and design‐of‐experiment methods  Journal Articles
• Optimization of controlled release nanoparticle formulation of verapamil hydrochloride using artificial neural networks with genetic algorithm and response surface methodology  Journal Articles
• Optimized sampling patterns for multidimensional T2 experiments  Journal Articles
• Ordered surface carbons distinguish antifreeze proteins and their ice-binding regions  Journal Articles
• Ordering of a lamella-forming fluid near an interface  Journal Articles
• Origin of Self-Replicating Biopolymers: Autocatalytic Feedback Can Jump-Start the RNA World  Journal Articles
• Peroxisomal membrane monocarboxylate transporters: evidence for a redox shuttle system?  Journal Articles
• Pesticide Runoff Model (PeRM): A Case Study for the Kintore Creek Watershed, Ontario, Canada  Journal Articles
• Phase field crystal study of deformation and plasticity in nanocrystalline materials  Journal Articles
• Phase-field-crystal study of solute trapping  Journal Articles
• Phosphines Bearing Alkyne Substituents: Synthesis and Hydrophosphination Polymerization  Journal Articles
• Phosphorylated Derivatives That Activate or Inhibit Mammalian Adenosine Kinase Provide Insights into the Role of Pentavalent Ions in AK Catalysis  Journal Articles
• Photocatalytic paper from colloidal TiO2—fact or fantasy  Journal Articles
• Photocrosslinkable hyaluronic acid as an internal wetting agent in model conventional and silicone hydrogel contact lenses  Journal Articles
• Photoenhanced ozone loss on solid pyrene films  Journal Articles
• Platinum in silicone breast implants☆  Journal Articles
• Polypeptide models of collagen. II. Solution properties of (Pro‐Gly‐Phe)_n  Journal Articles
• Polypeptide models of collagen. Solution properties of (Gly‐Pro‐Sar)_n and (Gly‐Sar‐Pro)_n  Journal Articles
• Polyvinylamine Boronate Adhesion to Cellulose Hydrogel  Journal Articles
• Polyvinylpyrrolidone Molecular Weight Controls Silica Shell Thickness on Au Nanoparticles with Diglycerylsilane as Precursor  Journal Articles
• Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory  Journal Articles
• Predicting the reactivity of ambidentate nucleophiles and electrophiles using a single, general-purpose, reactivity indicator  Journal Articles
• Property modelling of lysozyme‐crosslinker‐alginate complexes using latent variable methods  Journal Articles
• Protein resistant polyurethane surfaces by chemical grafting of PEO: amino-terminated PEO as grafting reagent  Journal Articles
• Purified, Recombinant TagF Protein from Bacillus subtilis 168 Catalyzes the Polymerization of Glycerol Phosphate onto a Membrane Acceptor in Vitro  Journal Articles
• Qualitative discrepancy between different measures of dynamics in thin polymer films⋆  Journal Articles
• Quantification of protein surfaces, volumes and atom–atom contacts using a constrained Voronoi procedure  Journal Articles
• Quantitative description of analyte migration behavior based on dynamic complexation in capillary electrophoresis with one or more additives  Journal Articles
• Quantitative effects of composting state variables on C/N ratio through GA-aided multivariate analysis  Journal Articles
• Recruitment of multiple cell lines by collagen-synthetic copolymer matrices in corneal regeneration  Journal Articles
• Reducing deformation anisotropy to achieve ultrahigh strength and ductility in Mg at the nanoscale  Journal Articles
• Regulators of oxidative stress response genes in Escherichia coli and their functional conservation in bacteria  Journal Articles
• Robust stochastic fuzzy possibilistic programming for environmental decision making under uncertainty  Journal Articles
• Scavenging of Cd through Fe/Mn oxides within natural surface coatings  Journal Articles
• Self-assembly via branching morphologies in nematic liquid-crystal nanocomposites  Journal Articles
• Self-consistent field theory of polymer-ionic molecule complexation  Journal Articles
• Simulation of steady-state NMR of coupled systems using Liouville space and computer algebra methods  Journal Articles
• Simulation-based inexact chance-constrained nonlinear programming for eutrophication management in the Xiangxi Bay of Three Gorges Reservoir  Journal Articles
• Simulation-based process optimization for surfactant-enhanced aquifer remediation at heterogeneous DNAPL-contaminated sites  Journal Articles
• Size-dependent nucleation kinetics at nonplanar nanowire growth interfaces  Journal Articles
• Spinodal wrinkling in thin-film poly(ethylene oxide)/polystyrene bilayers  Journal Articles
• Statistical Assessment of Change Point Detectors for Single Molecule Kinetic Analysis  Journal Articles
• Stepwise Adsorption of Phenanthrene at the Fly Ash–Water Interface as Affected by Solution Chemistry: Experimental and Modeling Studies  Journal Articles
• Stoichiometry and kinetics of acetate uptake under anaerobic conditions by an enriched culture of phosphorus‐accumulating organisms at different pHs  Journal Articles
• Strain-Hardening in Nano-Structured Single Phase Steels: Mechanisms and Control  Journal Articles
• Structural Model for Dihydropyridine Binding to L-type Calcium Channels  Journal Articles
• Structural basis for streptogramin B resistance in Staphylococcus aureus by virginiamycin B lyase  Journal Articles
• Structural disjoining potential for grain-boundary premelting and grain coalescence from molecular-dynamics simulations  Journal Articles
• Structural modeling of calcium binding in the selectivity filter of the L-type calcium channel  Journal Articles
• Superoxides from mitochondrial complex III: the role of manganese superoxide dismutase  Journal Articles
• Surface properties of PEO–silicone composites: reducing protein adsorption  Journal Articles
• Symmetry-based recoupling of proton chemical shift anisotropies in ultrahigh-field solid-state NMR  Journal Articles
• Synthesis and Characterization of Rhenium and Technetium-99m Labeled Insulin  Journal Articles
• Systemic Energy Management by Strategically Located Functional Components within Molecular Frameworks, Determined by Systems Chemistry  Journal Articles
• Taming of a Poison: Biosynthesis of the NiFe-Hydrogenase Cyanide Ligands  Journal Articles
• Temperature effects on the occurrence of long interatomic distances in atomic chains formed from stretched gold nanowires  Journal Articles
• The Dissociation Chemistry of Ionized Methyl Carbamate and its Isomers Revisited: Theory and Experiment in Concert  Journal Articles
• The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character  Journal Articles
• The Lanthanide Cations as Probes in Biological Systems. Proton Relaxation Enhancement Studies for Model Systems and Lysozyme  Journal Articles
• The Pulmonary Biology of Isoprostanes  Journal Articles
• The Wall Teichoic Acid Polymerase TagF Is Non-processive in Vitro and Amenable to Study Using Steady State Kinetic Analysis  Journal Articles
• The mechanisms of hydrothermal deconstruction of lignocellulose: New insights from thermal–analytical and complementary studies  Journal Articles
• The origin of life is a spatially localized stochastic transition  Journal Articles
• The velocity of DNAPL fingering in water-saturated porous media: laboratory experiments and a mobile–immobile–zone model  Journal Articles
• Theoretical study of interaction of winter flounder antifreeze protein with ice  Journal Articles
• Thiol- and Thioether-Based Bifunctional Chelates for the {M(CO)₃}⁺ Core (M = Tc, Re)  Journal Articles
• Thrombin-activable Fibrinolysis Inhibitor Attenuates (DD)E-mediated Stimulation of Plasminogen Activation by Reducing the Affinity of (DD)E for Tissue Plasminogen Activator  Journal Articles
• Tracing Sequence Diversity Change of RNA-Cleaving Deoxyribozymes under Increasing Selection Pressure during in Vitro Selection  Journal Articles
• Transition State Analysis of Enolpyruvylshikimate 3-Phosphate (EPSP) Synthase (AroA)-Catalyzed EPSP Hydrolysis  Journal Articles
• Transition-State Structure for the ADP-Ribosylation of Recombinant G_iα1 Subunits by Pertussis Toxin  Journal Articles
• Unfolding of Acrylodan-Labeled Human Serum Albumin Probed by Steady-State and Time-Resolved Fluorescence Methods  Journal Articles
• Universal Method for the Fabrication of Detachable Ultrathin Films of Several Transition Metal Oxides  Journal Articles
• Use of continuous optimization methods to find carbon links in 2D INADEQUATE spectra  Journal Articles
• Use of the Dual Potential to Rationalize the Occurrence of Some DNA Lesions (Pyrimidic Dimers)  Journal Articles
• Using the general-purpose reactivity indicator: challenging examples  Journal Articles
• Virtual Quantification of Metabolites by Capillary Electrophoresis-Electrospray Ionization-Mass Spectrometry: Predicting Ionization Efficiency Without Chemical Standards  Journal Articles
• Wastewater treatment modelling in practice: a collaborative discussion of the state of the art  Journal Articles
• Water solubilization of membrane proteins. Extensive derivatization with a novel polar derivatizing reagent.  Journal Articles
• [Bayesian regularized BP neural network model for quantitative relationship between the electrochemical reduction potential and molecular structures of chlorinated aromatic compounds].  Journal Articles