Výsledky vyhľadávania - coupling of 2D and 3D modeling

Integrative Structural Biology with Hybrid Methods

Obsah: “…Part-1.Introduction and historical background -- Chapter 1.Overall introduction and rationale, with View from computational biology -- Chapter 2.Integrative/Hybrid Methods Structural Biology: Role of Macromolecular Crystallography -- Chapter 3.View from nuclear magnetic resonance spectroscopy -- Part- 2.New experimental tools enabling hybrid methods -- Chapter 4.Complementary use of electron cryomicroscopy and X-ray crystallography: Structural studies of actin and actomyosin filaments -- Chapter 5.Current solution NMR techniques for structure-function studies of proteins and RNA molecules -- Chapter 6.The PA tag: a versatile peptide tagging system in the era of integrative structural biology -- Chapter 7.Small angle scattering and structural biology: Data quality and model validation -- Chapter 8.Structural investigation of proteins and protein complexes by chemical cross-linking/mass spectrometry -- Chapter 9.Prediction of structures and interactions from genome information -- Chapter 10.A hybrid approach for protein structure determination combining sparse NMR with evolutionary coupling sequence data (EC-NMR) -- Chapter 11.Harnessing the combined power of SAXS and NMR -- Chapter 12.2D Hybrid analysis -- Part-3.New computational tools enabling hybrid methods -- Chapter 13.Hybrid methods for macromolecular modeling by molecular mechanics simulations with experimental data -- Chapter 14.Rigid-body fitting of atomic models on 3D density maps of electron microscopy -- Chapter 15.Hybrid methods for modeling protein structures using molecular dynamics simulations and small-angle X-ray scattering data -- Part-4.Data validation and archives for hybrid methods -- Chapter 16.Archiving pf integrative/hybrid models.…”

Modern Magnetic Resonance

Obsah: “…PART 1: Applications in Chemistry and Marine Sciences Foreword (by Gary Martin, Merck Research Laboratories) -- Amyloids -- Kinetics of Amyloid Fibril Formation of Human Calcitonin -- Polymorphism of Alzheimer's Aß Amyloid Fibrils -- Chemical Shifts and Spin-Couplings -- 13C, 15N, 1H, 2H, and 17O NMR Chemical Shift NMR for Hydrogen Bonds -- NMR Chemical Shift Map -- NMR Chemical Shifts Based on Band Theory -- Modeling NMR Chemical Shifts -- Ab Initio Calculation of NMR Shielding Constants -- Crystal Structure Refinement Using Chemical Shifts -- The Theory of Nuclear Spin-Spin Couplings -- Fibrous Proteins -- Investigation of Collagen Dynamics by Solid-State NMR Spectroscopy -- Solid-State NMR Studies of Elastin and Elastin Peptides -- Structural Analysis of Silk Fibroins using NMR -- Field Gradient NMR -- NMR Diffusometry -- Field Gradient NMR of Liquid Crystals -- Field Gradient NMR for Polymer Systems with Cavities -- NMR Measurements Using Field Gradients and Spatial Information -- Theory and Application of NMR Diffusion Studies -- Host-Guest Chemistry -- Solid-State NMR in Host-Guest Chemistry -- Imaging -- Mapping of Flow and Acceleration with NMR Microscopy Techniques -- Industrial Application of In situ NMR Imaging Experiments to Steel-Making Process -- Biomedical NMR Spectroscopy and Imaging -- Electron Spin Resonance Imaging in Polymer Research -- NMR Imaging: Monitoring of Swelling of Environmental Sensitive Hydrogels -- Inorganic Materials and Catalysis -- Exploiting 1H to29Si Cross-Polarization Features for Structural Characterization of Inorganic Materials -- Solid State NMR Characterization of Solid Surface of Heterogeneous Catalysts -- Isotope Labeling -- Recent Developments in Stable-Isotope-Aided Methods for Protein NMR Spectroscopy -- Structural Glycobiology by Stable-isotope-assisted NMR Spectroscopy -- Lipid Bilayer and Bicelle -- Development and Application of Bicelles for Use in Biological NMR and Other Biophysical Studies -- Nuclear Magnetic Resonance of Oriented Bilayer Systems -- Solid-State Deuterium NMR Spectroscopy of Membranes -- Solid State 19F-NMR Analysis of Oriented Biomembranes -- Membrane-Associated Peptides -- Solid-State NMR Studies of the Interactions and Structure of Antimicrobial Peptides in Model Membranes -- Anisotropic Chemical Shift Perturbation Induced by Ions in Conducting Channels -- NMR Studies of Ion-Transporting Biological Channels -- Membrane Proteins -- Site-Directed NMR Studies on Membrane Proteins -- Structure of Membrane-Binding Proteins Revealed by Solid-State NMR -- Solid-State NMR of Membrane-Active Proteins and Peptides -- Magnetic Resonance Spectroscopic Studies of the Integral Membrane Protein Phospholamban -- NMR Studies of the Interactions Between Ligands and Membrane-Embedded -- Receptors: New Methods for Drug Discovery -- Photosynthetic Antennae and Reaction Centers -- Insight into Membrane Protein Structure from High-Resolution NMR -- New Developments -- Fast Multidimensional NMR: New Ways to Explore Evolution Space -- High-Sensitivity NMR Probe Systems -- CRAMPS -- Mobile NMR -- Rheo-NMR -- Analytical Aspects of Solid-State NMR Spectroscopy -- 3H NMR and Its Application -- On-line SEC-NMR -- NOE and Chemical Exchange -- The Nuclear Overhauser Effect -- Solute-Solvent Interactions Examined by the Nuclear Overhauser Effect -- Chemical Exchange -- NQR & ESR -- Separated Detection of H-Transfer Motions in Multi-H-Bonded Systems Studied by Combined 1H NMR and 35Cl NQR Measurements -- EPR: Principles -- Zero Field NMR: NMR and NQR in Zero Magnetic Field -- Organo Metallic Chemistry -- Organoboron Chemistry -- Organogermanium Chemistry -- Organotin Chemistry -- Paramagnetic Effects -- 1H and 13C High-Resolution Solid-State NMR of Paramagnetic Compounds Under Very Fast Magic Angle Spinning -- Paramagnetic Effects of Dioxygen in Solution NMR-Studies of Membrane Immersion Depth, Protein Topology, and Protein Interactions -- Protein Structure -- TROSY NMR for Studies of Large Biological Macromolecules in Solution -- NMR Insight of Structural Stability and Folding of Calcium-Binding Lysozyme -- NMR Investigation of Calmodulin -- Analytical Framework for Protein Structure Determination by Solid-State NMR of Aligned Samples -- Determining Protein 3D Structure by Magic Angle Spinning NMR -- 19F NMR Study of b-Type Haemoproteins -- Polymer Structure -- NMR in Dry or Swollen Temporary or Permanent Networks -- Crystalline Structure of Ethylene Copolymers and Its Relation to the Comonomer Content -- Isomorphism in Bacterially Synthesized Biodegradable Copolyesters -- Two-Dimensional NMR Analysis of Stereoregularity of Polymers -- Quantitative Analysis of Conformations in Disordered Polymers by Solid-State Multiple-Quantum NMR -- Polymer Microstructure: The Conformational Connection to NMR -- Solid-State NMR Characterization of Polymer Interfaces -- The Structure of Polymer Networks -- 1H CRAMPS NMR of Polypeptides in the Solid State -- Polymer Dynamics -- Dynamics of Amorphous Polymers -- Molecular Motions of Crystalline Polymers by Solid-State MAS NMR -- Dynamics in Polypeptides by Solid State 2H NMR -- Polymer Blends -- Polymer Blends -- Configurational Entropy and Polymer Miscibility: New Experimental Insights From Solid-State NMR -- Quantum Information Processing -- Quantum Information Processing as Studied by Molecule-Based Pulsed ENDOR Spectroscopy -- Residual Dipolar Couplings and Nucleic Acids -- New Applications for Residual Dipolar Couplings: Extending the Range of NMR in Structural Biology -- Refinement of Nucleic Acid Structures with Residual Dipolar Coupling Restraints in Cartesian Coordinate -- Conformational Analysis of DNA and RNA -- Solid-State NMR Technique -- Analytical and Numerical Tools for Experiment Design in Solid-State NMR Spectroscopy -- Homonuclear Shift-Correlation Experiment in Solids -- Two-Dimensional 17O Multiple-Quantum Magic-Angle Spinning NMR of Organic Solids -- A Family of PISEMA Experiments for Structural Studies of Biological Solids -- Structural Constraints in Solids -- Rotational-Echo, Double-Resonance NMR -- REDOR in Multiple Spin System -- Torsion Angle Determination by Solid-State NMR -- Secondary Structure Analysis of Proteins from Angle-Dependent Interactions -- Telomeric DNA Complexes -- Comparison of DNA-Binding Activities Between hTRF2 and hTRF1 with hTRF2 Mutants -- Optimization of MRI Contrast for Pre-Clinical Studies at High Magnetic Field -- The Application of In Vivo MRI and MRS in Phenomic Studies of Murine Models of Disease -- Experimental Models of Brain Disease: MRI Contrast Mechanisms for the Assessment of Pathophysiological Status -- Experimental Models of Brain Disease: MRI Studies -- Application of MRS in Cancer in Pre-clinical Models -- Experimental Cardiovascular MR in Small Animals -- Application of Pharmacological MRI to Preclinical Drug Discovery and Development -- Application of MRI to Cell Tracking -- Comprehensive Compositional Analysis of Fish Feed by Time Domain NMR -- Low Field NMR Studies of Atlantic Salmon (Salmo salar) -- Water Distribution and Mobility in Fish Products in Relation to Quality -- Proton NMR of Fish Oils and Lipids -- Determination of Fatty Acid Composition and Oxidation in Fish Oils by High Resolution Nuclear Magnetic Resonance Spectroscopy -- Resonance Spectroscopy to Study Lipid Oxidation in Fish and Fish Products -- Omega-3 Fatty Acid Content of Intact Muscle of Farmed Atlantic Salmon (Salmo salar) Examined by 1H MAS NMR Spectroscopy -- HR MAS NMR Spectroscopy of Marine Microalgae, Part 1: Classification and Metabolite Composition from HR MAS 1H NMR Spectra and Multivariate Analysis -- HR MAS NMR Spectroscopy of Marine Microalgae, Part 2: 13C and 13C HR MAS NMR Analysis Used to Study Fatty Acid Composition and Polysaccharide Structure -- Post-mortem Studies of Fish Using Magnetic Resonance Imaging -- How is the Fish Meat Affected by Technological Processes? …”

TMS 2018 147th Annual Meeting & Exhibition Supplemental Proceedings

Obsah: “…Coupling Experiments and Modeling to Understand Plasticity and Failure -- In-situ Characterization of Microstructural Damage in QP980 Steel -- Part 18. …”

Light Metals 2018

Obsah: “…Aluminum Reduction Technology -- Maximizing Previous Pot Design to Have Higher Capacity -- On the Use of Multivariate Statistical Methods to Detect, Diagnose and Mitigate Abnormal Events in Aluminium Smelters -- Spike Detection Using Advanced Analytics and Data Analysis -- Speed, Agility and Simplicity (SAS) Recovery of Reduction Line-5 in Alba -- Partial Repair and Restart of a Damaged Aluminium Reduction Cell -- Discussion on Alumina Dissolution and Diffusion in Commercial Aluminum Reduction Cell -- Investigation of Alumina Concentration Gradients within Hall-Héroult Electrolytic Bath -- Study of Alumina Dissolution in Cryolitic Bath to the Vertical Soderberg (VSS) Aluminum Production Process -- Impacts of Sodium on Alumina Quality and Consequences for Current Efficiency -- Alucell: A Unique Suite of Models to Optimize Pot Performances and Design -- Anode Bottom Burnout Shape and Velocity Field Investigation in a High Amperage Electrolysis Cell -- CFD Modelling of Alumina Feeding -- Effect of Steel Multi-collector Bars on Current Density and Magnetohydrodynamic Stability in an Aluminum Reduction Cell -- Numerical Simulation Study on Gas Collecting System of 400kA Grade Aluminum Electrolytic Cell -- Study on 3D Full Cell Ledge Shape Calculation and Optimal Design Criteria by Coupled Thermo-flow Model -- The Successful Implementation of Energy Saving Technology Based on Steady Flow and Heat Preservation -- Current Efficiency in Hall-Héroult Cells: The Role of Mass Transfer at the Cathode -- Effects of Current Density on Current Efficiency in Low Temperature Electrolysis with Vertical Electrode Structure -- Relationship between Aluminium Electrolysis Current Efficiency and Operating Condition in Electrolyte Containing High Concentration of Li and K -- Evaluating Effects of Future Shared Mobility and Electrification Trends on Key Intermediate Indicator of Aluminum Transportation Demand: US Vehicle Fleet Size -- Improvement in Smelter Process Analysis through EGA Lab Modernization -- Two-stage Pot Gas Treatment Technology Allowing the Production of Sodium Sulfate -- Improved Abart Gas Treatment and Alumina Handling at the Karmøy Technology Pilot (KTP) -- Alternative Roof-vent Emission Monitoring Method -- SPL: An Update -- Bubble Dispersion States in the Zinc Oxide Desulfurization Injection Blow Tank -- Decision Matrix for Pneumatic Conveying and Distribution of Material -- Very Low Energy Consumption Cell Designs: The Cell Heat Balance Challenge -- APXe Cell Technology: 7 Years of Low Energy Operation -- Development and Industrial Application of NEUI600 High Efficiency Aluminum Reduction Cell -- RA-550 Cell Technology: UC RUSAL's New Stage of Technology Development -- DX+ Ultra Industrial Version: Preheat Start up and Early Operation -- Selecting Technology for Achieving 300,000 T/Year - Why Do We Need to Compete Pot Technology? …”