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Excited States via Coupled Cluster Fragmentation to Solve Keto/Enol Tautomerization Ratios of Artificial DNA

Project Leads: PI: Dr. Nigel Richards (Department of Chemistry & Chemical Biology, Indiana University Purdue University Indianapolis, Indianapolis, IN 46202, USA) Lead: Dr. Robert Molt Jr. (Department of Chemistry & Chemical Biology, Indiana University Purdue University Indianapolis, Indianapolis, IN 46202, USA) and Dr. Jason Byrd (Quantum Theory Project, University of Florida, Gainesville, FL, 32611)

Research made possible by:  High Performance Systems (HPS), Scientific Applications and Performance Tuning (SciAPT; Big Red II supercomputer

Keto-Enol
Figure 1. Two competing forms of iso-guanine; quantifying the amount of degradable enol form allows us to understand how to make thermodynamically stable artificial DNA.
Artificial DNA is a promising technology to cure genetic diseases, already in use for HIV treatment. The basic premise is simple: if a person's normal DNA lacks what is necessary to function properly, rather than adjust that person's DNA, add a separate artificial DNA that can do the job. However, different models of artificial DNA suffer from a low chemical stability. We have investigated how to quantify the stability of artificial DNA, and proposed chemical modifications to make it last much longer (ideally, over a person's entire life).

We have solved several long-standing problems in chemistry and physics simultaneously:
  1. Modeling the equilibrium of liquid-phase chemicals accurately
  2. Development of an excited-state liquid-phase fragmenation model, the first one requiring no experimental parameters that is systematically correctable to arbitrary accuracy
  3. Establishing the thermodynamic stability of artificial DNA, allowing us to calculate the stabilities of any newly proposed artificial DNA.
  4. Quantifying how much of iso-guanine is unstable to degrade to the enol form.

The mission of the Scientific Applications and Performance Tuning (SciAPT) group is to deliver and support software tools that promote effective and efficient use of IU's advanced cyberinfrastructure which, in turn, improves research and enables discoveries.

The High Performance Systems (HPS) group implements, operates, and supports some of the fastest supercomputers in the world. IU's Big Red II, the Quarry cluster, Karst, and the large memory Mason system in order to advance Indiana University's mission in research, training, and engagement in the state. HPS also supports databases and database engines used by the IU community.

NSF GSS Codes:

Primary Field: Clinical Medicine (721) Clinical/Medical Laboratory Science and Allied Professions and Molecular Medicine

Secondary Fields:  Chemistry (202) Organic Chemistry and Preventive Medicine and Community Health (712) Health/Medical Physics