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

Страна: США

Город: St. Petersburg

Тезисы до: 18.11.2017

Даты: 25.01.18 — 28.01.18

Область наук: Химические;

Е-мейл Оргкомитета:

Организаторы: American Society for Mass Spectrometry


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.

Session Topics

  • Small Molecule and Protein Molecular Dynamics and Quantum Mechanics: The Basics.
  • Small Molecule and Peptide Molecular Dynamics and Quantum Mechanics
  • Computational Methods for Determination of Ion Structure by Tandem Mass Spectrometry
  • Ion Mobility and Ion Spectroscopy
  • Computational Methods for Studies of Ion Chemistry
  • Gas-phase Structure and Reactions of Nucleic Acids and Glycans
  • Protein-Ligand and Protein/Protein Complexes: Soluble and Membrane Proteins
  • Ion Mobility Separation Algorithms: Which One is Optimal?
  • Molecular Dynamics and Quantum Mechanics in Medicinal Chemistry: Real Therapeutic Case Studies.

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