Tuesday, July 1, 2025 7/1/2025

Computational Simulations of DNA Transaction Enzymes - Application and Development

Award Number: R35GM151951
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: 02/01/2024
PERIOD OF PERFORMANCE END DATE: 12/31/2028

Group Awards By:

View Award Description

Computational Simulations of DNA Transaction Enzymes - Application and Development - Computational Simulations of DNA Transaction Enzymes: Application and Development Project Summary Computational simulations based on classical molecular dynamics (MD) and hybrid quantum mechanical (QM)/molecular mechanical (MM) methods have been shown to provide a very important tool to investigate the reaction mechanism of enzymes with atomic level detail. Our long-term goal is to develop accurate QM/MM methods to understand the mechanism, structure and function of enzymes involved in DNA transactions by computational simulations. Both of these approaches have been pivotal to achieve detailed understanding of certain aspects of DNA transaction enzymes. The accurate synthesis, maintenance, repair, and modification of DNA is crucial for organismal survival since errors in DNA can lead to the onset of different diseases. Therefore, enzymes related to DNA transactions need to perform their activities accurately and efficiently. Mutations arising from exogenous or endogenous factors can result in changes that affect the structure and/or function of these enzymes. There are a large number of enzyme families involved in the synthesis, repair and modification of DNA. To this end, the goals of the present proposal are: 1) To improve the accuracy of computational simulations by continuing the development of LICHEM, our QM/MM software, which interfaces QM programs with advanced anisotropic/polarizable force fields (GEM and AMOEBA) to accurately describe the MM environment; and to improve the sampling of QM/MM simulations using machine learning approaches for applications with polarizable force fields. 2) To apply these techniques to understand evolutionary convergence of function on DNA synthesis proteins; how distal mutations affect these functions and other functions on DNA synthesis and other DNA transaction enzymes; and exploit this knowledge to develop inhibitors that can be used as therapeutics for specific DNA polymerases and iron/2-oxoglutarate enzymes related to DNA transactions.


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 = $387,616 )
2025	2025	UNIVERSITY OF TEXAS AT DALLAS	800 WEST CAMPBELL RD.	RICHARDSON	TX	75080	DALLAS	USA	Biomedical Research and Research Training	001	2	5/29/2025	NON-COMPETING CONTINUATION	$387,616
2025	2024	UNIVERSITY OF TEXAS AT DALLAS	800 WEST CAMPBELL RD.	RICHARDSON	TX	75080	DALLAS	USA	Biomedical Research and Research Training	000	1	11/5/2024	NEW	$0
														Subtotal = $387,616

Issue Date FY: 2024 ( Subtotal = $387,616 )
2024	2024	UNIVERSITY OF TEXAS AT DALLAS	800 WEST CAMPBELL RD.	RICHARDSON	TX	75080	DALLAS	USA	Biomedical Research and Research Training	000	1	1/29/2024	NEW	$387,616
														Subtotal = $387,616

Grand Total All Awards = $775,232

Top

All Categories

About

Search

Reports

Data Submission

Award Information

Computational Simulations of DNA Transaction Enzymes - Application and Development

Award Number: R35GM151951

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: 02/01/2024

PERIOD OF PERFORMANCE END DATE: 12/31/2028

Federal Websites

Department of Health & Human Services

HHS Operating Divisions

HHS Staff Divisions

Download A Document Viewer