Investigation into Small Molecule Isomeric Glucuronide Metabolite Differentiation Using In Silico and Experimental Collision Cross-Section Values

2021 ◽  
Author(s):  
John R. F. B. Connolly ◽  
Jordi Munoz-Muriedas ◽  
Cris Lapthorn ◽  
David Higton ◽  
Johannes P. C. Vissers ◽  
...  
Keyword(s):  
Cross Section ◽  
Small Molecule ◽  
In Silico ◽  
Collision Cross Section ◽  
Glucuronide Metabolite

scholarly journals ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries

2019 ◽  
Vol 91 (7) ◽  
pp. 4346-4356 ◽  
Author(s):  
Sean M. Colby ◽  
Dennis G. Thomas ◽  
Jamie R. Nuñez ◽  
Douglas J. Baxter ◽  
Kurt R. Glaesemann ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Cross Section ◽  
In Silico ◽  
Collision Cross Section

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

The Analyst ◽  
2015 ◽  
Vol 140 (20) ◽  
pp. 6814-6823 ◽  
Author(s):  
Cris Lapthorn ◽  
Frank S. Pullen ◽  
Babur Z. Chowdhry ◽  
Patricia Wright ◽  
George L. Perkins ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Cross Section ◽  
Small Molecule ◽  
Cross Sections ◽  
Ion Mobility ◽  
Molecular Modelling ◽  
Collision Cross Section ◽  
Ion Mobility Mass Spectrometry ◽  
Collision Cross Sections

Evaluation of N2(g) and He(g) MOBCAL collision cross section values from 20 compounds ∼ m/z 122 to 609.

In silico identification of novel small molecule umami peptide from ovotransferrin

2021 ◽  
Author(s):  
Wenzhu Zhao ◽  
Jingbo He ◽  
Zhipeng Yu ◽  
Sijia Wu ◽  
Jianrong Li ◽  
...  
Keyword(s):  
Small Molecule ◽  
In Silico ◽  
In Silico Identification

Orientational anisotropy in the total collision cross section of state-selected NO on CCl4 using crossed molecular beams

Physica ◽  
1972 ◽  
Vol 57 (2) ◽  
pp. 254-266 ◽  
Author(s):  
S. Stolte ◽  
J. Reuss ◽  
H.L. Schwartz
Keyword(s):  
Cross Section ◽  
Collision Cross Section ◽  
Molecular Beams ◽  
Crossed Molecular Beams ◽  
Total Collision

Charge Changing Collision Cross-Section of Atomic Ions

1981 ◽  
Vol 23 (2) ◽  
pp. 184-187
Author(s):  
S Bliman ◽  
S Dousson ◽  
R Geller ◽  
B Jacquot ◽  
D van Houtte
Keyword(s):  
Cross Section ◽  
Collision Cross Section ◽  
Atomic Ions

Probing Small-Molecule Binding to Cytochrome P450 2D6 and 2C9: An In Silico Protocol for Generating Toxicity Alerts

ChemMedChem ◽  
2010 ◽  
Vol 5 (12) ◽  
pp. 2088-2101 ◽  
Author(s):  
Gianluca Rossato ◽  
Beat Ernst ◽  
Martin Smiesko ◽  
Morena Spreafico ◽  
Angelo Vedani
Keyword(s):  
Cytochrome P450 ◽  
Small Molecule ◽  
In Silico ◽  
Cytochrome P450 2D6 ◽  
P450 2D6

Argon Repulsive Potential from Collision Cross‐Section Measurements

1950 ◽  
Vol 18 (4) ◽  
pp. 525-528 ◽  
Author(s):  
I. Amdur ◽  
D. E. Davenport ◽  
M. C. Kells
Keyword(s):  
Cross Section ◽  
Collision Cross Section ◽  
Repulsive Potential
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