SMASH 2012 Talks

Monday, September 10th
Calculations of NMR Parameters. Applications to Constitutional, Configurational and Conformational Analysis - Armando Navarro-Vazquez
Small Molecule Structures: How Can Calculations Help Experiments?Jonathan GoodmanAbstractTalk
Quantum Mechanical Approaches to Chemical Shift PredictionMichael LodewykAbstractTalk
Ab initio Chemical Shift Calculations as a Tool within Pharmaceutical ResearchGary SharmanAbstract
Statistical Filtering for NMR Based Structure GenerationJochen JunkerAbstractTalk
Students and Postdocs - Nicole Trease
1H NMR Based Metabolomics and Assessment of Antiproliferative Constituents of Black RaspberryLiladhar PaudelAbstract
NMR Pattern Recognition Enables Dereplication of Natural ProductsFeng QiuAbstract
The Through Space Transmission of the 19F-15N Coupling ConstantDenize FavaroAbstract
Structural Diversity in Enamines and Iminium Ions Revealed by NMRMichael HammerAbstract
Beyond Conventional NMR Experiments for Determination of Configuration - Roberto R. Gil
NMR, Chiroptics, X-ray and Synthesis for Small Molecule Relative and Absolute ConfigurationChristian GriesingerAbstract
Helically Chiral Polyacetylenes as Enantiodifferentiating Alignment MediaMichael ReggelinAbstractTalk
Accurate NOE-Derived Interproton Distances - Fact or Fiction?Catharine JonesAbstractTalk
Fast Access to Residual Dipolar Couplings by Single-Scan 2D NMR in Oriented MediaPatrick GiraudeauAbstractTalk
Workshop/Tutorial (concurrent)
Automatic Structural VerificationCo-chairs: John Hollerton &
Gary Sharman
Pulse Programming TutorialCo-chairs: Krish Krishnamurthy &
Clemens Anklin
Tuesday, September 11th
Solid-State NMR & Pharmaceuticals, It's just what the Doctor Ordered - Jochem Struppe
51V Solid-State NMR and Density Functional Theory: A Powerful Approach to Probe Geometry and Electronic Structure in Bioinorganic MoleculesTatyana PolenovaAbstract
Amorphous Quantitation of Active Pharmaceutical Ingredients in Drug ProductsHeather Frericks-SchmidtAbstract
Solid State NMR: an Essential Tool for Pharmaceutical DevelopmentGeorge CrullAbstract
Crystal Structure Determination from High-Resolution Proton NMR and Crystal Structure PredictionMaria BaiasAbstract
J-Based Analysis and Measurement of Heteronuclear Couplings - Thomas Williamson
J-Based Configuration Analysis: Basic Concepts and ApplicationsNobuaki MatsumoriAbstractTalk
Quantum Chemical Calculation of J Coupling Constant in the Stereochemical Determination of Organic CompoundsGiuseppe BifulcoAbstractTalk
Combining J-Based Configuration Analysis, Chemical Derivatization Studies and Organic Synthesis to Determine the Relative and Absolute Configurations of Complex Natural Products from Marine and Freshwater AlgaeAlban R. PereiraAbstract
Configuration and Conformation from fc-rDG/DDD: all in one shotMatthias KöckAbstract
New Developments in Ultrawideband Pulses - Steve F. Cheatham
Limits of Universal Rotation Pulses and Ultrabroadband NMR SpectroscopyBurkhard LuyAbstractTalk
Constant Amplitude Broadband Refocusing Pulses from Numerical OptimizationDouglas BrownAbstractTalk
Composite Pulses and Spin Echoes: The Effect of SymmetryStephen WimperisAbstractTalk
Ultrafast NMR for dummiesMeerakhan PathanAbstractTalk
Workshop/Tutorial (concurrent)
Teaching Mass Spectrometry to NMR SpectroscopistsChair: Charles Ross
NMR of Other NucleiCo-chairs: Steve Cheatham &
Gary Martin
Wednesday, September 12th
Potential Genotoxic Impurities - Karen Alsante
The Use of NMR as an Efficient Tool for the Analysis of Potential Genotoxic ImpuritiesAndrew PhillipsAbstractTalk
Evaluation of Residual 2-Vinylpyridine Levels in AxitinibGreg SluggettAbstract
Predictive Quantitation - Karen Alsante
Quantitative Structure Retention Relationship Modeling (QSRR): Comparative Investigation of the Predictive Capability of an L-PLS Model versus ACD Labs™ Commercial Software using a Typical Pharmaceutical CompoundJim MorgadoAbstract
From Understanding Organic Reactions to Speeding Up High Resolution MS Interpretation: A Multinuclear 31P1HU- and 19F1HU-qNMR ApproachJonas BuserAbstract
Integrated Spectrometric Analysis for the Quantitation of Complex Mixtures Exemplified with Natural ProductsJose G. NapolitanoAbstract
Career Development Workshop (Mixer) - Jeffrey Standish