TY - JOUR
T1 - Radical damage in lipids investigated with the fragment molecular orbital method
AU - Green, Mandy C.
AU - Nakata, Hiroya
AU - Fedorov, Dmitri G.
AU - Slipchenko, Lyudmila V.
N1 - Funding Information:
This work has been supported by the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan) and Computational Materials Science Initiative (CMSI, Japan). LVS acknowledges support from the National Science Foundation (grants CHE-1465154 and CHE-1450088 ). This research was supported in part through computational resources provided by Information Technology at Purdue University .
Publisher Copyright:
© 2016 Elsevier B.V. All rights reserved.
PY - 2016/5/1
Y1 - 2016/5/1
N2 - To quantify the thermodynamics for hydrogen abstraction lipids, the fragment molecular orbital method (FMO) is used to calculate structures and energies of the reactants and products. The analytic second derivative is developed for the open-shell Hartree-Fock formulation of FMO and used to calculate zero point energy corrections. The accuracy of FMO is evaluated for a lipid model and the errors in reaction energies are found not to exceed 0.5 kcal/mol. The reaction energies determined for multiple sites in two lipids are used to discuss likely sites and pathways of radical initiation in membranes.
AB - To quantify the thermodynamics for hydrogen abstraction lipids, the fragment molecular orbital method (FMO) is used to calculate structures and energies of the reactants and products. The analytic second derivative is developed for the open-shell Hartree-Fock formulation of FMO and used to calculate zero point energy corrections. The accuracy of FMO is evaluated for a lipid model and the errors in reaction energies are found not to exceed 0.5 kcal/mol. The reaction energies determined for multiple sites in two lipids are used to discuss likely sites and pathways of radical initiation in membranes.
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U2 - 10.1016/j.cplett.2016.03.014
DO - 10.1016/j.cplett.2016.03.014
M3 - Article
AN - SCOPUS:84961793711
SN - 0009-2614
VL - 651
SP - 56
EP - 61
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -