Thermodynamics and Kinetics for the Free Radical Oxygen Protein Oxidation Pathway in a Model for β-Structured Peptides

Mandy C. Green; Laura J. Dubnicka; Alex C. Davis; Heather A. Rypkema; Joseph S. Francisco; Lyudmila V. Slipchenko

doi:10.1021/acs.jpca.5b12549

Thermodynamics and Kinetics for the Free Radical Oxygen Protein Oxidation Pathway in a Model for β-Structured Peptides

Mandy C. Green, Laura J. Dubnicka, Alex C. Davis, Heather A. Rypkema, Joseph S. Francisco, Lyudmila V. Slipchenko

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

Oxidative stress plays a role in many biological phenomena, but involved mechanisms and individual reactions are not well understood. Correlated electronic structure calculations with the MP2, MP4, and CCSD(T) methods detail thermodynamic and kinetic information for the free radical oxygen protein oxidation pathway studied in a trialanine model system. The pathway includes aerobic, anaerobic and termination reactions. The course of the oxidation process depends on local conditions and availability of specific reactive oxygen species (ROS). A chemical mechanism is proposed for how oxidative stress promotes β-structure formation in the amyloid diseases. The work can be used to aid experimentalists as they explore individual reactions and mechanisms involving oxygen free radicals and oxidative stress in β-structured proteins.

Original language	English (US)
Pages (from-to)	2493-2503
Number of pages	11
Journal	Journal of Physical Chemistry A
Volume	120
Issue number	16
DOIs	https://doi.org/10.1021/acs.jpca.5b12549
State	Published - Apr 28 2016
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/acs.jpca.5b12549

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title = "Thermodynamics and Kinetics for the Free Radical Oxygen Protein Oxidation Pathway in a Model for β-Structured Peptides",

abstract = "Oxidative stress plays a role in many biological phenomena, but involved mechanisms and individual reactions are not well understood. Correlated electronic structure calculations with the MP2, MP4, and CCSD(T) methods detail thermodynamic and kinetic information for the free radical oxygen protein oxidation pathway studied in a trialanine model system. The pathway includes aerobic, anaerobic and termination reactions. The course of the oxidation process depends on local conditions and availability of specific reactive oxygen species (ROS). A chemical mechanism is proposed for how oxidative stress promotes β-structure formation in the amyloid diseases. The work can be used to aid experimentalists as they explore individual reactions and mechanisms involving oxygen free radicals and oxidative stress in β-structured proteins.",

author = "Green, {Mandy C.} and Dubnicka, {Laura J.} and Davis, {Alex C.} and Rypkema, {Heather A.} and Francisco, {Joseph S.} and Slipchenko, {Lyudmila V.}",

note = "Funding Information: L.V.S. acknowledges support from National Science Foundation (Grant CHE-1465154) and Purdue University. Publisher Copyright: {\textcopyright} 2016 American Chemical Society.",

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doi = "10.1021/acs.jpca.5b12549",

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AU - Green, Mandy C.

AU - Dubnicka, Laura J.

AU - Davis, Alex C.

AU - Rypkema, Heather A.

AU - Francisco, Joseph S.

AU - Slipchenko, Lyudmila V.

PY - 2016/4/28

Y1 - 2016/4/28

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AB - Oxidative stress plays a role in many biological phenomena, but involved mechanisms and individual reactions are not well understood. Correlated electronic structure calculations with the MP2, MP4, and CCSD(T) methods detail thermodynamic and kinetic information for the free radical oxygen protein oxidation pathway studied in a trialanine model system. The pathway includes aerobic, anaerobic and termination reactions. The course of the oxidation process depends on local conditions and availability of specific reactive oxygen species (ROS). A chemical mechanism is proposed for how oxidative stress promotes β-structure formation in the amyloid diseases. The work can be used to aid experimentalists as they explore individual reactions and mechanisms involving oxygen free radicals and oxidative stress in β-structured proteins.

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Thermodynamics and Kinetics for the Free Radical Oxygen Protein Oxidation Pathway in a Model for β-Structured Peptides

Abstract

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