title: CO2-formatics: how do proteins bind carbon dioxide?
abstract: The rising atmospheric concentration of CO(2) has motivated researchers to seek routes for improved utilization, increased mitigation, and enhanced sequestration of this greenhouse gas. Through a combination of bioinformatics, molecular modeling, and first-principles quantum mechanics the binding of carbon dioxide to proteins is analyzed. It is concluded that acid/base interactions are the principal chemical force by which CO(2) is bound inside proteins. With respect to regular secondary structural elements, beta-sheets show a marked preference for CO(2) binding compared to alpha-helices. The data also support the inference that while either or both oxygens of CO(2) are generally tightly bound in the protein environment, the carbon is much less "sequestered." First principles and more approximate modeling techniques are assessed for quantifying CO(2) binding thermodynamics.
authors.affiliation: Department of Chemistry, Center for Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76201, USA. t@unt.edu
authors.forename: Thomas R
authors.initials: TR
authors.lastname: Cundari
authors.forename: Angela K
authors.initials: AK
authors.lastname: Wilson
authors.forename: Michael L
authors.initials: ML
authors.lastname: Drummond
authors.forename: Hector Emanuel
authors.initials: HE
authors.lastname: Gonzalez
authors.forename: Kameron R
authors.initials: KR
authors.lastname: Jorgensen
authors.forename: Stacy
authors.initials: S
authors.lastname: Payne
authors.forename: Jordan
authors.initials: J
authors.lastname: Braunfeld
authors.forename: Margarita
authors.initials: M
authors.lastname: De Jesus
authors.forename: Vanessa M
authors.initials: VM
authors.lastname: Johnson
mesh_terms: D032701:Biomimetics; D002138:Calibration; D002245:Carbon Dioxide / Q000737:chemistry / Q000378:metabolism*; D019295:Computational Biology; D008958:Models, Molecular; D011485:Protein Binding; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry / Q000378:metabolism*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D011506:Proteins; D002245:Carbon Dioxide