Open AccessInteraction thermodynamics of human hemoglobin with environmental and toxic gases: A density functional theory study
Author(s) -
Mudar Ahmed Abdulsattar,
Nooruldeen Mudher Almaroof,
Hashim Rashid Jabbar
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1963/1/012132
Subject(s) - gibbs free energy , chemistry , molecule , diatomic molecule , enthalpy , density functional theory , thermodynamics , triatomic molecule , hemoglobin , monatomic gas , computational chemistry , physics , organic chemistry
The interaction of human hemoglobin with environmental and other gases and molecules is investigated using density functional theory. The investigation includes gases and molecules such as O 2 , N 2 , Ar, CO 2 , H 2 O, CO, and Cl 2 . Thermodynamic quantities usually include Gibbs free energy, enthalpy, and entropy. These thermodynamic quantities can be used to distinguish how much strong these molecules are bonded to hemoglobin. The interaction with the two different heme molecules, singlet and triplet states, is shown. Results show that the bonding strength differs greatly between these gases. Most of the investigated molecules remain at their monoatomic, diatomic, or triatomic structure except for O 2 and Cl 2 that may dissociate into two atoms attached to hemoglobin. The Gibbs free energy of interaction of these atoms and molecules reveals the toxicity of some of these gases, such as CO and Cl 2 .