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AutoMeKin2021 : An open‐source program for automated reaction discovery

https://doi.org/10.1002/jcc.26734

Martínez‐Núñez, Emilio; Barnes, George_L; Glowacki, David_R; Kopec, Sabine; Peláez, Daniel; Rodríguez, Aurelio; Rodríguez‐Fernández, Roberto; Shannon, Robin_J; Stewart, James_J_P; Tahoces, Pablo_G; et al (August 2021, Journal of Computational Chemistry)

Abstract 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 a number of new capabilities: rare‐event molecular dynamics simulations to enhance reaction discovery, extension of the original search algorithm to study van der Waals complexes, use of chemical knowledge, a new search algorithm based on bond‐order time series analysis, statistics of the chemical reaction networks, a web application to submit jobs, and other features. The source code, manual, installation instructions and the website link are available at:https://rxnkin.usc.es/index.php/AutoMeKin
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A computational and experimental examination of the CID of phosphorylated serine-H $^{+}$

https://doi.org/10.1016/j.cplett.2023.140442

Barnes, George L.; Kolonko, Kristopher J.; Lucas, Kenneth; Poplawski, Klaudia A. (May 2023, Chemical Physics Letters)

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Exploring the Effects of Methylation on the CID of Protonated Lysine: A Combined Experimental and Computational Approach

https://doi.org/10.1021/jasms.1c00225

Lucas, Kenneth; Chen, Amy; Schubmehl, Megan; Kolonko, Kristopher J.; Barnes, George L. (November 2021, Journal of the American Society for Mass Spectrometry)

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Fast fragmentation during surface-induced dissociation: An examination of peptide size and structure

https://doi.org/10.1016/j.cplett.2020.137716

Barnes, George L.; Shlaferman, Amanda; Strain, Monica (September 2020, Chemical Physics Letters)

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Modeling the Effects of O -Sulfonation on the CID of Serine

https://doi.org/10.1021/jasms.0c00037

Lucas, Kenneth; Barnes, George L. (May 2020, Journal of the American Society for Mass Spectrometry)

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Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

https://doi.org/10.1021/jasms.9b00062

Martin Somer, Ana; Macaluso, Veronica; Barnes, George L.; Yang, Li; Pratihar, Subha; Song, Kihyung; Hase, William L.; Spezia, Riccardo (November 2019, Journal of the American Society for Mass Spectrometry)

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A Computational Comparison of Soft Landing of α-Helical vs Globular Peptides

https://doi.org/10.1021/acs.jpcb.8b06232

Frederickson, Danielle; McDonough, Meghan; Barnes, George L. (September 2018, The Journal of Physical Chemistry B)

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tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

https://doi.org/10.1002/jcc.25370

Rodríguez, Aurelio; Rodríguez‐Fernández, Roberto; A. Vázquez, Saulo; L. Barnes, George; J. P. Stewart, James; Martínez‐Núñez, Emilio (June 2018, Journal of Computational Chemistry)

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