Application of molecular dynamics simulation to improve the theoretical prediction for collisional cross section of aromatic compounds with long alkyl chains in crude oils

Analysis of Photoirradiated Water Accommodated Fractions of Crude Oils Using Tandem TIMS and FT-ICR MS

(2017) Paolo Benigni et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small molecules

(2017) Seonghoon Kim et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effective Ion Mobility Peak Width as a New Isomeric Descriptor for the Untargeted Analysis of Complex Mixtures Using Ion Mobility-Mass Spectrometry

(2017) Mathilde Farenc et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Ion mobility mass spectrometry of peptide, protein, and protein complex ions using a radio-frequency confining drift cell

(2016) Samuel J. Allen et al.   ANALYST

Increasing Polyaromatic Hydrocarbon (PAH) Molecular Coverage during Fossil Oil Analysis by Combining Gas Chromatography and Atmospheric-Pressure Laser Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR MS)

(2016) Paolo Benigni et al.   ENERGY & FUELS

Spotting the difference in molecular dynamics simulations of biomolecules

(2016) Shun Sakuraba et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular-level evidence provided by ultrahigh resolution mass spectrometry for oil-derived doc in groundwater at Bemidji, Minnesota

(2016) Ananna Islam et al.   JOURNAL OF HAZARDOUS MATERIALS

Distinguishing Loss of Structure from Subunit Dissociation for Protein Complexes with Variable Temperature Ion Mobility Mass Spectrometry

(2015) Kamila J. Pacholarz et al.   ANALYTICAL CHEMISTRY

Insights into the Conformations of Three Structurally Diverse Proteins: Cytochrome c, p53, and MDM2, Provided by Variable-Temperature Ion Mobility Mass Spectrometry

(2015) Eleanor R. Dickinson et al.   ANALYTICAL CHEMISTRY

Molecular Structures and Ion Mobility Cross Sections: Analysis of the Effects of He and N2 Buffer Gas

(2015) Christian Bleiholder et al.   ANALYTICAL CHEMISTRY

Study of Biomolecules Imaging Using Molecular Dynamics Simulations

(2015) Mohsen Kheirodin et al.   NANO

Elucidating Molecular Structures of Nonalkylated and Short-Chain Alkyl (n < 5, (CH2)n) Aromatic Compounds in Crude Oils by a Combination of Ion Mobility and Ultrahigh-Resolution Mass Spectrometries and Theoretical Collisional Cross-Section Calculations

(2014) Arif Ahmed et al.   ANALYTICAL CHEMISTRY

Significance of Molecular Dynamics Simulations for Life Sciences

(2014) Martin Karplus et al.   ISRAEL JOURNAL OF CHEMISTRY

Fragmentation and Isomerization Due to Field Heating in Traveling Wave Ion Mobility Spectrometry

(2014) Denis Morsa et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Developments in FT-ICR MS instrumentation, ionization techniques, and data interpretation methods for petroleomics

(2014) Yunju Cho et al.   MASS SPECTROMETRY REVIEWS

Identification of Ion Series Using Ion Mobility Mass Spectrometry: The Example of Alkyl-Benzothiophene and Alkyl-Dibenzothiophene Ions in Diesel Fuels

(2013) Florian Maire et al.   ANALYTICAL CHEMISTRY

Application of Atmospheric Pressure Photo Ionization Hydrogen/Deuterium Exchange High-Resolution Mass Spectrometry for the Molecular Level Speciation of Nitrogen Compounds in Heavy Crude Oils

(2013) Yunju Cho et al.   ANALYTICAL CHEMISTRY

Atmospheric Pressure Photo Ionization Hydrogen/Deuterium Exchange Mass Spectrometry—a Method to Differentiate Isomers by Mass Spectrometry

(2013) Arif Ahmed et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Characterization of Crude Oils at the Molecular Level by Use of Laser Desorption Ionization Fourier-Transform Ion Cyclotron Resonance Mass Spectrometry

(2012) Yunju Cho et al.   ANALYTICAL CHEMISTRY

Determination of Structural Building Blocks in Heavy Petroleum Systems by Collision-Induced Dissociation Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

(2012) Kuangnan Qian et al.   ANALYTICAL CHEMISTRY

Characterization and Comparison of Nitrogen Compounds in Hydrotreated and Untreated Shale Oil by Electrospray Ionization (ESI) Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR MS)

(2012) Xiaobo Chen et al.   ENERGY & FUELS

Application of Saturates, Aromatics, Resins, and Asphaltenes Crude Oil Fractionation for Detailed Chemical Characterization of Heavy Crude Oils by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Equipped with Atmospheric Pressure Photoionization

(2012) Yunju Cho et al.   ENERGY & FUELS

Heavy Petroleum Composition. 5. Compositional and Structural Continuum of Petroleum Revealed

(2012) David C. Podgorski et al.   ENERGY & FUELS

Charge-State Dependent Compaction and Dissociation of Protein Complexes: Insights from Ion Mobility and Molecular Dynamics

(2012) Zoe Hall et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A-Site Residues Move Independently from P-Site Residues in all-Atom Molecular Dynamics Simulations of the 70S Bacterial Ribosome

(2012) Relly Brandman et al.   PLoS One

Effective Temperature of Ions in Traveling Wave Ion Mobility Spectrometry

(2011) Denis Morsa et al.   ANALYTICAL CHEMISTRY

Chemical Characterization of Crude Petroleum Using Nanospray Desorption Electrospray Ionization Coupled with High-Resolution Mass Spectrometry

(2011) Peter A. Eckert et al.   ANALYTICAL CHEMISTRY

How Hot are Your Ions in TWAVE Ion Mobility Spectrometry?

(2011) Samuel I. Merenbloom et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Atmospheric pressure laser ionization (APLI) coupled with Fourier transform ion cyclotron resonance mass spectrometry applied to petroleum samples analysis: comparison with electrospray ionization and atmospheric pressure photoionization methods

(2011) Saroj K. Panda et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Petroleomics by EASI(±) FT-ICR MS

(2010) Yuri E. Corilo et al.   ANALYTICAL CHEMISTRY

Application of the Mason−Schamp Equation and Ion Mobility Mass Spectrometry To Identify Structurally Related Compounds in Crude Oil

(2010) Arif Ahmed et al.   ANALYTICAL CHEMISTRY

Tracking Neutral Nitrogen Compounds in Subfractions of Crude Oil Obtained by Liquid Chromatography Separation Using Negative-Ion Electrospray Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

(2010) Yahe Zhang et al.   ENERGY & FUELS

Correlation of FT-ICR Mass Spectra with the Chemical and Physical Properties of Associated Crude Oils

(2010) Manhoi Hur et al.   ENERGY & FUELS

Petroleum Crude Oil Characterization by IMS-MS and FTICR MS

(2009) Francisco A. Fernandez-Lima et al.   ANALYTICAL CHEMISTRY

Enrichment, Resolution, and Identification of Nickel Porphyrins in Petroleum Asphaltene by Cyclograph Separation and Atmospheric Pressure Photoionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

(2009) Kuangnan Qian et al.   ANALYTICAL CHEMISTRY

Combination of Statistical Methods and Fourier Transform Ion Cyclotron Resonance Mass Spectrometry for More Comprehensive, Molecular-Level Interpretations of Petroleum Samples

(2009) Manhoi Hur et al.   ANALYTICAL CHEMISTRY

Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces

(2009) Wu Qin et al.   BIOMATERIALS

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the Structure Elucidation Using Ion Mobility Spectrometry and Molecular Dynamics

(2009) F. A. Fernandez-Lima et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Weight Distributions of Asphaltenes and Deasphaltened Oils Studied by Laser Desorption Ionization and Ion Mobility Mass Spectrometry

(2008) Chris Becker et al.   ANALYTICAL CHEMISTRY

Unraveling Heavy Oil Desulfurization Chemistry: Targeting Clean Fuels

(2008) Tushar V. Choudhary et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Petroleomics: Chemistry of the underworld

(2008) A. G. Marshall et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Observation of vanadyl porphyrins and sulfur-containing vanadyl porphyrins in a petroleum asphaltene by atmospheric pressure photonionization Fourier transform ion cyclotron resonance mass spectrometry

(2008) Kuangnan Qian et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY