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Theory and Simulation of Local Electroneutrality and Ion Atmospheres in Biological Systems

Award Number: R01GM148560
ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES
OPDIV: NIH
AWARD CLASS: DISCRETIONARY
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)
PERIOD OF PERFORMANCE START DATE: 09/01/2023
PERIOD OF PERFORMANCE END DATE: 08/31/2027

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Theory and Simulation of Local Electroneutrality and Ion Atmospheres in Biological Systems - Project Summary Ions are ubiquitous in nature and all charged biomolecules subsequently develop an ion atmosphere. Unfortunately, our understanding of ion atmospheres at the atomic level is rather limited, and this severely impacts our ability to determine and rationalize protein-protein and protein-DNA interactions, for example. Here, we propose to use the Kirkwood-Buff theory of solutions, coupled with local electroneutrality constraints, to generate an improved view of the ion atmosphere around a variety of biomolecules. The results generate exact relationships between the distribution of anions and cations around charged biomolecules and provide a way to separate the ion contributions to electroneutrality from those related to the preferential interaction of a salt for a biomolecule. A series of theoretical and computer simulation studies are proposed to achieve the two major aims of the project. Aim 1: To Develop an Improved Description of Ion Atmospheres in Biological Systems. Aim 2: To Determine the Consequences of Local Electroneutrality Requirements. The results from these studies will provide a new view of the structure and extent of ion atmospheres around any biomolecular ion and will improve our interpretation of the results from several biophysical techniques, such as osmotic pressure and ion counting studies. Subsequently, this will impact our understanding of a wide range of systems of importance for the study of many health-related diseases.


Issue Date FY	Funding FY	Legal Entity Name	Legal Entity Address	Legal Entity City	Legal Entity State	Legal Entity Zip Code	Legal Entity COUNTY	Legal Entity COUNTRY	Assistance Listing	Award Code	Budget Year	Action Date	Action Type	Action Amount

Issue Date FY: 2025 ( Subtotal = $295,658 )
2025	2025	KANSAS STATE UNIVERSITY	1601 VATTIER STREET	MANHATTAN	KS	66506	RILEY	USA	Biomedical Research and Research Training	000	3	8/7/2025	NON-COMPETING CONTINUATION	$295,658
														Subtotal = $295,658

Issue Date FY: 2024 ( Subtotal = $285,693 )
2024	2024	KANSAS STATE UNIVERSITY	1601 VATTIER STREET	MANHATTAN	KS	66506	RILEY	USA	Biomedical Research and Research Training	000	2	9/6/2024	NON-COMPETING CONTINUATION	$285,693
														Subtotal = $285,693

Issue Date FY: 2023 ( Subtotal = $275,705 )
2023	2023	KANSAS STATE UNIVERSITY	1601 VATTIER STREET	MANHATTAN	KS	66506	RILEY	USA	Biomedical Research and Research Training	000	1	8/29/2023	NEW	$275,705
														Subtotal = $275,705

Grand Total All Awards = $857,056

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Theory and Simulation of Local Electroneutrality and Ion Atmospheres in Biological Systems

Award Number: R01GM148560

ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES

OPDIV: NIH

AWARD CLASS: DISCRETIONARY

AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)

PERIOD OF PERFORMANCE START DATE: 09/01/2023

PERIOD OF PERFORMANCE END DATE: 08/31/2027

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