Quantum chemistry calculations for metabolomics: Focus review
A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …
composition of complex biological and environmental samples. However, despite advances …
A map of mass spectrometry-based in silico fragmentation prediction and compound identification in metabolomics
Metabolomics, the comprehensive study of the metabolome, and lipidomics—the large-scale
study of pathways and networks of cellular lipids—are major driving forces in enabling …
study of pathways and networks of cellular lipids—are major driving forces in enabling …
From QCEIMS to QCxMS: A tool to routinely calculate CID mass spectra using molecular dynamics
Mass spectrometry (MS) is a powerful tool in chemical research and substance identification.
For the computational modeling of electron ionization MS, we have developed the quantum …
For the computational modeling of electron ionization MS, we have developed the quantum …
A comprehensive database for DNA adductomics
G La Barbera, KD Nommesen, C Cuparencu… - Frontiers in …, 2022 - frontiersin.org
The exposure of human DNA to genotoxic compounds induces the formation of covalent
DNA adducts, which may contribute to the initiation of carcinogenesis. Liquid …
DNA adducts, which may contribute to the initiation of carcinogenesis. Liquid …
Computational risk assessment framework for the hazard analysis of bisphenols and quinone metabolites
Bisphenol A (BPA) is a widely used chemical in plastics but its proven harmful effects has
led to the replacement and production of its analogs that might also induce hazard as well …
led to the replacement and production of its analogs that might also induce hazard as well …
Stochastic dynamic quantitative and 3D structural matrix assisted laser desorption/ionization mass spectrometric analyses of mixture of nucleosides
B Ivanova, M Spiteller - Journal of Molecular Structure, 2022 - Elsevier
The paper tackles issue of solid-state 3D structural analysis by means of matrix assisted
laser desorption/ionization mass spectrometry with a view of our innovative stochastic …
laser desorption/ionization mass spectrometry with a view of our innovative stochastic …
Determination of kinetic properties in unimolecular dissociation of complex systems from graph theory based analysis of an ensemble of reactive trajectories
In this paper, we report how graph theory can be used to analyze an ensemble of
independent molecular trajectories, which can react during the simulation time-length, and …
independent molecular trajectories, which can react during the simulation time-length, and …
In Silico Tandem Mass Spectrometer: an Analytical and Fundamental Tool
In this article, we summarize some aspects of the recently developed computational
approach to model and predict collision induced dissociation mass spectra. In particular, we …
approach to model and predict collision induced dissociation mass spectra. In particular, we …
Unlocking The Mysteries of DNA Adducts with Artificial Intelligence
Cellular genome is considered a dynamic blueprint of a cell since it encodes genetic
information that gets temporally altered due to various endogenous and exogenous insults …
information that gets temporally altered due to various endogenous and exogenous insults …
Computation of Mass Spectra Using Quantum Chemical Methods
JG Koopman - 2022 - bonndoc.ulb.uni-bonn.de
Mass spectrometry (MS) is widely used for the structural elucidation of compounds in a vast
variety of scientific research. Unfortunately, many methods that aim to predict mass spectra …
variety of scientific research. Unfortunately, many methods that aim to predict mass spectra …