Search Results - "Green, Mandy C"

Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides by Green, Mandy C, Fedorov, Dmitri G, Kitaura, Kazuo, Francisco, Joseph S, Slipchenko, Lyudmila V

“…An open-shell extension of the pair interaction energy decomposition analysis (PIEDA) within the framework of the fragment molecular orbital (FMO) method is…”
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Selectivity in ROS-Induced Peptide Backbone Bond Cleavage by Stringfellow, Hannah M, Jones, Michael R, Green, Mandy C, Wilson, Angela K, Francisco, Joseph S

“…Post-translational mechanisms of protein oxidation as a result of reactive oxygen species (ROS) can occur under physiological conditions to yield selective…”
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Spectral Marker for Cα Damage in Beta Peptides by Green, Mandy C, Stelzleni, Sarah, Francisco, Joseph S

“…The work in this article describes a spectral signature for the detection of a Cα radical damaged peptide, which should enable the use of infrared…”
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Thermodynamics and Kinetics for the Free Radical Oxygen Protein Oxidation Pathway in a Model for β‑Structured Peptides by Green, Mandy C, Dubnicka, Laura J, Davis, Alex C, Rypkema, Heather A, Francisco, Joseph S, Slipchenko, Lyudmila V

“…Oxidative stress plays a role in many biological phenomena, but involved mechanisms and individual reactions are not well understood. Correlated electronic…”
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Radical damage in lipids investigated with the fragment molecular orbital method by Green, Mandy C., Nakata, Hiroya, Fedorov, Dmitri G., Slipchenko, Lyudmila V.

“…•Analytic Hessian for large open-shell systems is developed.•IR and Raman spectra can be computed for multiple radical systems.•The fragment molecular orbital…”
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Spectral Marker for C sub( alpha ) Damage in Beta Peptides by Green, Mandy C, Stelzleni, Sarah, Francisco, Joseph S

“…The work in this article describes a spectral signature for the detection of a C sub( alpha ) radical damaged peptide, which should enable the use of infrared…”
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