Molecular Dynamics

Physicochemical and biopharmaceutical characterization ofendo-2-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)-2,3-dihydro-1H-benz[e]isoindol-1-one (CR3124) a novel potent 5-HT3 receptor antagonist

Water / Scanning Electron Microscopy / Powder Diffraction / NMR Spectroscopy / Crystallization / Macromolecular X-Ray Crystallography / Molecular Dynamics / Crystal structure / Humans / Liver / Differential scanning calorimetry / Permeability / Pharmaceutical Sciences / Animals / Male / Solubility / Citrus / Intestinal absorption / Caco-2 cells / Rats / X ray diffraction / Carbon Tetrachloride / Molecular Conformation / Flavones / Drug Stability / Crystalline Structure / Drug Induced Liver Injury / Serotonin antagonists / Aspartate Aminotransferases / Alanine Transaminase / Macromolecular X-Ray Crystallography / Molecular Dynamics / Crystal structure / Humans / Liver / Differential scanning calorimetry / Permeability / Pharmaceutical Sciences / Animals / Male / Solubility / Citrus / Intestinal absorption / Caco-2 cells / Rats / X ray diffraction / Carbon Tetrachloride / Molecular Conformation / Flavones / Drug Stability / Crystalline Structure / Drug Induced Liver Injury / Serotonin antagonists / Aspartate Aminotransferases / Alanine Transaminase

Physicochemical and biopharmaceutical characterization ofendo-2-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)-2,3-dihydro-1H-benz[e]isoindol-1-one (CR3124) a novel potent 5-HT3 receptor antagonist

Water / Scanning Electron Microscopy / Powder Diffraction / NMR Spectroscopy / Crystallization / Macromolecular X-Ray Crystallography / Molecular Dynamics / Crystal structure / Humans / Liver / Differential scanning calorimetry / Permeability / Pharmaceutical Sciences / Animals / Male / Solubility / Citrus / Intestinal absorption / Caco-2 cells / Rats / X ray diffraction / Carbon Tetrachloride / Molecular Conformation / Flavones / Drug Stability / Crystalline Structure / Drug Induced Liver Injury / Serotonin antagonists / Aspartate Aminotransferases / Alanine Transaminase / Macromolecular X-Ray Crystallography / Molecular Dynamics / Crystal structure / Humans / Liver / Differential scanning calorimetry / Permeability / Pharmaceutical Sciences / Animals / Male / Solubility / Citrus / Intestinal absorption / Caco-2 cells / Rats / X ray diffraction / Carbon Tetrachloride / Molecular Conformation / Flavones / Drug Stability / Crystalline Structure / Drug Induced Liver Injury / Serotonin antagonists / Aspartate Aminotransferases / Alanine Transaminase

The temperature and density dependence of fluid xenon self-diffusion coefficients: a comparison between experimental, theoretical and molecular dynamics results

Engineering / Thermodynamics / Molecular Dynamics / Environmental Sciences / Density dependence / Xenon / CHEMICAL SCIENCES / Diffusion Coefficient / Diffusion Model / Supercritical Fluid / Empirical Model / Spin Echo / Xenon / CHEMICAL SCIENCES / Diffusion Coefficient / Diffusion Model / Supercritical Fluid / Empirical Model / Spin Echo

Major human γ-aminobutyrate transporter: In silico prediction of substrate efficacy

Molecular Dynamics / Homology Modeling / Crystal structure / Humans / Computer Simulation / Ligand Binding / Substrate Specificity / Protein Conformation / In Silico / Protein Binding / Antiepileptic Drug / Molecular Dynamic Simulation / Gamma-Aminobutyric Acid / Biochemistry and cell biology / Ligand Binding / Substrate Specificity / Protein Conformation / In Silico / Protein Binding / Antiepileptic Drug / Molecular Dynamic Simulation / Gamma-Aminobutyric Acid / Biochemistry and cell biology

Major human γ-aminobutyrate transporter: In silico prediction of substrate efficacy

Molecular Dynamics / Homology Modeling / Crystal structure / Humans / Computer Simulation / Ligand Binding / Substrate Specificity / Protein Conformation / In Silico / Protein Binding / Antiepileptic Drug / Molecular Dynamic Simulation / Gamma-Aminobutyric Acid / Biochemistry and cell biology / Ligand Binding / Substrate Specificity / Protein Conformation / In Silico / Protein Binding / Antiepileptic Drug / Molecular Dynamic Simulation / Gamma-Aminobutyric Acid / Biochemistry and cell biology

Major human γ-aminobutyrate transporter: In silico prediction of substrate efficacy

Molecular Dynamics / Homology Modeling / Crystal structure / Humans / Computer Simulation / Ligand Binding / Substrate Specificity / Protein Conformation / In Silico / Protein Binding / Antiepileptic Drug / Molecular Dynamic Simulation / Gamma-Aminobutyric Acid / Biochemistry and cell biology / Ligand Binding / Substrate Specificity / Protein Conformation / In Silico / Protein Binding / Antiepileptic Drug / Molecular Dynamic Simulation / Gamma-Aminobutyric Acid / Biochemistry and cell biology

Surface presentation of functional peptides in solution determines cell internalization efficiency of TAT conjugated nanoparticles

Water / Molecular Dynamics Simulation / Nanoparticles / Transmission Electron Microscopy / Nanotechnology / Multidisciplinary / Molecular Dynamics / Humans / Computer Simulation / Gold / Temperature / Peptides / Drug Delivery Systems / HeLa cells / Lipid bilayers / Multidisciplinary / Molecular Dynamics / Humans / Computer Simulation / Gold / Temperature / Peptides / Drug Delivery Systems / HeLa cells / Lipid bilayers

Surface presentation of functional peptides in solution determines cell internalization efficiency of TAT conjugated nanoparticles

Water / Molecular Dynamics Simulation / Nanoparticles / Transmission Electron Microscopy / Nanotechnology / Multidisciplinary / Molecular Dynamics / Humans / Computer Simulation / Gold / Temperature / Peptides / Drug Delivery Systems / HeLa cells / Lipid bilayers / Multidisciplinary / Molecular Dynamics / Humans / Computer Simulation / Gold / Temperature / Peptides / Drug Delivery Systems / HeLa cells / Lipid bilayers

Physicochemical and biopharmaceutical characterization ofendo-2-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)-2,3-dihydro-1H-benz[e]isoindol-1-one (CR3124) a novel potent 5-HT3 receptor antagonist

Water / NMR Spectroscopy / Crystallization / Macromolecular X-Ray Crystallography / Molecular Dynamics / Crystal structure / Humans / Differential scanning calorimetry / Permeability / Pharmaceutical Sciences / Solubility / Intestinal absorption / Caco-2 cells / Molecular Conformation / Crystalline Structure / Serotonin antagonists / Crystal structure / Humans / Differential scanning calorimetry / Permeability / Pharmaceutical Sciences / Solubility / Intestinal absorption / Caco-2 cells / Molecular Conformation / Crystalline Structure / Serotonin antagonists

Molecular dynamics in cytochrome c oxidase Mössbauer spectra deconvolution

Molecular Dynamics Simulation / Mössbauer Spectroscopy / Molecular Dynamics / Cytochrome c oxidase / Proton Transfer / Iron / Low Temperature / Protein Conformation / Molecular Dynamic Simulation / Biochemistry and cell biology / Iron / Low Temperature / Protein Conformation / Molecular Dynamic Simulation / Biochemistry and cell biology

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