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 …
Current challenges and recent developments in mass spectrometry–based metabolomics
High-resolution mass spectrometry (MS) has advanced the study of metabolism in living
systems by allowing many metabolites to be measured in a single experiment. Although …
systems by allowing many metabolites to be measured in a single experiment. Although …
AutoMeKin2021: An open‐source program for automated reaction discovery
E Martínez‐Núñez, GL Barnes… - Journal of …, 2021 - Wiley Online Library
AutoMeKin2021 is an updated version of tsscds2018, a program for the automated
discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922). This release features …
discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922). This release features …
Roadmap on dynamics of molecules and clusters in the gas phase
This roadmap article highlights recent advances, challenges and future prospects in studies
of the dynamics of molecules and clusters in the gas phase. It comprises nineteen …
of the dynamics of molecules and clusters in the gas phase. It comprises nineteen …
Applications of infrared multiple photon dissociation (IRMPD) to the detection of posttranslational modifications
Infrared multiple photon dissociation (IRMPD) spectroscopy allows for the derivation of the
vibrational fingerprint of molecular ions under tandem mass spectrometry (MS/MS) …
vibrational fingerprint of molecular ions under tandem mass spectrometry (MS/MS) …
New tools for taming complex reaction networks: the unimolecular decomposition of indole revisited
The level of detail attained in the computational description of reaction mechanisms can be
vastly improved through tools for automated chemical space exploration, particularly for …
vastly improved through tools for automated chemical space exploration, particularly for …
Role of chemical dynamics simulations in mass spectrometry studies of collision-induced dissociation and collisions of biological ions with organic surfaces
In this article, a perspective is given of chemical dynamics simulations of collisions of
biological ions with surfaces and of collision-induced dissociation (CID) of ions. The …
biological ions with surfaces and of collision-induced dissociation (CID) of ions. The …
Enhancing automated reaction discovery with boxed molecular dynamics in energy space
The rare event acceleration method “Boxed Molecular Dynamics in Energy space”(BXDE) is
interfaced in the present work with the automated reaction discovery method AutoMeKin. To …
interfaced in the present work with the automated reaction discovery method AutoMeKin. To …
Insights into cisplatin binding to uracil and thiouracils from IRMPD spectroscopy and tandem mass spectrometry
D Corinti, ME Crestoni, B Chiavarino… - Journal of the …, 2020 - ACS Publications
The monofunctional primary complexes cis-[PtCl (NH3) 2 (L)]+, formed by the reaction of
cisplatin, a major chemotherapeutic agent, with four nucleobases L, ie, uracil (U), 2 …
cisplatin, a major chemotherapeutic agent, with four nucleobases L, ie, uracil (U), 2 …
Determination of kinetic properties in unimolecular dissociation of complex systems from graph theory based analysis of an ensemble of reactive trajectories
AF Perez-Mellor, R Spezia - The Journal of Chemical Physics, 2021 - pubs.aip.org
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 …