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Computational Modelling in Mass Spectrometry and Ion Mobility:  Methods for Ion Structure and Reactivity Determination

January 25 - 28, 2018
Hilton St. Petersburg Bayfront Hotel
St. Petersburg, Florida

Iain Campuzano, Amgen
Frank Sobott, University of Antwerp
Michael van Stipdonk, Duquesne University

Molecular dynamics (MD), quantum mechanical (QM) calculations, mass spectrometry (MS) and ion mobility (IM) are all indispensable tools and biophysical measurement techniques used throughout a vast range of research topics within biopharmaceutical and academic research.

The combination of MD and QM with MS and IM has impacted multiple research fields: from small molecule structure-activity-relationship design, drug-protein docking experiments, fundamental gas-phase ion chemistries and reactivities, to structural characterization of small drug-like isomers, organometallics, large native protein complexes and even modelling of the electrospray process.

This conference will highlight contributions made by both established and new up-and–coming researchers in the field of MD, QM, MS and IM.

Specific session titles are as follows:
     1. Small Molecule and Protein Molecular Dynamics and Quantum Mechanics: The Basics.
     2. Small Molecule and Peptide Molecular Dynamics and Quantum Mechanics.
     3. Computational Methods for Determination of Ion Structure by Tandem Mass Spectrometry,
         Ion Mobility and Ion Spectroscopy.
     4. Computational Methods for Studies of Ion Chemistry.
     5. Gas-phase Structure and Reactions of Nucleic Acids and Glycans.
     6. Protein-Ligand and Protein/Protein Complexes: Soluble and Membrane Proteins.
     7. Ion Mobility Separation Algorithms: Which One is Optimal?
     8. Molecular Dynamics and Quantum Mechanics in Medicinal Chemistry: Real Therapeutic
         Case Studies.

Key Note Speakers are:
        James Cheeseman (Gaussian, Inc.)
        Mark Johnson (Yale University)
        Perdita Barran (University of Manchester)
        Lars Konermann (University of Western Ontario)

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