期刊
CHEMICAL PHYSICS LETTERS
卷 651, 期 -, 页码 56-61出版社
ELSEVIER
DOI: 10.1016/j.cplett.2016.03.014
关键词
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资金
- Next Generation Super-Computing Project
- Nanoscience Program (MEXT, Japan)
- Computational Materials Science Initiative (CMSI, Japan)
- National Science Foundation [CHE-1465154, CHE-1450088]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1465154] Funding Source: National Science Foundation
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. (C) 2016 Elsevier B.V. All rights reserved.
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