Combining density functional theory (DFT) and collision cross-section (CCS) calculations to analyze the gas-phase behaviour of small molecules and their protonation site isomers

How useful is molecular modelling in combination with ion mobility mass spectrometry for ‘small molecule’ ion mobility collision cross-sections?

(2015) Cris Lapthorn et al.   ANALYST

Structural Resolution of 4-Substituted Proline Diastereomers with Ion Mobility Spectrometry via Alkali Metal Ion Cationization

(2015) Tawnya G. Flick et al.   ANALYTICAL CHEMISTRY

Are Benzoic Acids Always More Acidic Than Phenols? The Case ofortho-,meta-, andpara-Hydroxybenzoic Acids

(2015) Renan S. Galaverna et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Protomers of Benzocaine: Solvent and Permittivity Dependence

(2015) Stephan Warnke et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification of carbohydrate anomers using ion mobility–mass spectrometry

(2015) J. Hofmann et al.   NATURE

Traveling Wave Ion Mobility Mass Spectrometry and Ab Initio Calculations of Phosphoric Acid Clusters

(2014) Hélène Lavanant et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Studying 18 MDa Virus Assemblies with Native Mass Spectrometry

(2013) Joost Snijder et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A novel projection approximation algorithm for the fast and accurate computation of molecular collision cross sections (IV). Application to polypeptides

(2013) Christian Bleiholder et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Separation of steroid isomers by ion mobility mass spectrometry

(2013) Linda Ahonen et al.   JOURNAL OF CHROMATOGRAPHY A

Baseline resolution of isomers by traveling wave ion mobility mass spectrometry: investigating the effects of polarizable drift gases and ionic charge distribution

(2013) Priscila M. Lalli et al.   JOURNAL OF MASS SPECTROMETRY

Can ion mobility mass spectrometry and density functional theory help elucidate protonation sites in 'small' molecules?

(2013) Cris Lapthorn et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Exploring Key Parameters to Detect Subtle Ligand-Induced Protein Conformational Changes Using Traveling Wave Ion Mobility Mass Spectrometry

(2012) Cédric Atmanene et al.   ANALYTICAL CHEMISTRY

Ion Mobility Mass Spectrometry of Peptide Ions: Effects of Drift Gas and Calibration Strategies

(2012) Matthew F. Bush et al.   ANALYTICAL CHEMISTRY

Native ion mobility-mass spectrometry and related methods in structural biology

(2012) A. Konijnenberg et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

A novel projection approximation algorithm for the fast and accurate computation of molecular collision cross sections (III): Application to supramolecular coordination-driven assemblies with complex shapes

(2012) Stanley E. Anderson et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

A novel projection approximation algorithm for the fast and accurate computation of molecular collision cross sections (II). Model parameterization and definition of empirical shape factors for proteins

(2012) Christian Bleiholder et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Protomers: formation, separation and characterization via travelling wave ion mobility mass spectrometry

(2012) Priscila M. Lalli et al.   JOURNAL OF MASS SPECTROMETRY

Corrole isomers: intrinsic gas-phase shapes via traveling wave ion mobility mass spectrometry and dissociation chemistries via tandem mass spectrometry

(2012) Maíra Fasciotti et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Structural Characterization of Drug-like Compounds by Ion Mobility Mass Spectrometry: Comparison of Theoretical and Experimentally Derived Nitrogen Collision Cross Sections

(2011) Iain Campuzano et al.   ANALYTICAL CHEMISTRY

Mass spectrometry: come of age for structural and dynamical biology

(2011) Justin LP Benesch et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

A novel projection approximation algorithm for the fast and accurate computation of molecular collision cross sections (I). Method

(2011) Christian Bleiholder et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Identifying drug metallation sites on peptides using electron transfer dissociation (ETD), collision induced dissociation (CID) and ion mobility-mass spectrometry (IM-MS)

(2010) Jonathan P. Williams et al.   CHEMICAL COMMUNICATIONS

Sites of metabolic substitution: investigating metabolite structures utilising ion mobility and molecular modelling

(2010) Gordon J. Dear et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Ion mobility-mass spectrometry analysis of isomeric carbohydrate precursor ions

(2009) Maolei Zhu et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Ion mobility mass spectrometry of proteins and proteinassemblies

(2009) Charlotte Uetrecht et al.   CHEMICAL SOCIETY REVIEWS

Deciphering Drift Time Measurements from Travelling Wave Ion Mobility Spectrometry-Mass Spectrometry Studies

(2009) David P. Smith et al.   EUROPEAN JOURNAL OF MASS SPECTROMETRY

Considerations in experimental and theoretical collision cross-section measurements of small molecules using travelling wave ion mobility spectrometry-mass spectrometry

(2009) Tom W. Knapman et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Isomer separation and gas-phase configurations of organoruthenium anticancer complexes: Ion mobility mass spectrometry and modeling

(2009) Jonathan P. Williams et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Electrospray ionization quadrupole ion-mobility time-of-flight mass spectrometry as a tool to distinguish the lot-to-lot heterogeneity in N-glycosylation profile of the therapeutic monoclonal antibody trastuzumab

(2009) Carola W. N. Damen et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Are liquid chromatography/electrospray tandem quadrupole fragmentation ratios unequivocal confirmation criteria?

(2009) Anton Kaufmann et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Experimental and Theoretical Investigation into the Correlation between Mass and Ion Mobility for Choline and Other Ammonium Cations in N2

(2008) Hyungjun Kim et al.   ANALYTICAL CHEMISTRY

Recognition and resolution of isomeric alkyl anilines by mass spectrometry

(2008) Mario Benassi et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Ion mobility–mass spectrometry analysis of large protein complexes

(2008) Brandon T Ruotolo et al.   Nature Protocols

Travelling wave ion mobility mass spectrometry studies of protein structure: biological significance and comparison with X-ray crystallography and nuclear magnetic resonance spectroscopy measurements

(2008) Charlotte A. Scarff et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY