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Peer-Reviewed Publication
J Chem Theory Comput2023;19(17):5671-5676.September 12, 2023Journal Article

Quantum Computer Simulation of Protein Protonation.

Hao Hu1,2
1Department of Biochemistry and Biophysics, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.
2Polaris Quantum Biotech Inc., Suite 205, 201 W Main St., Durham, North Carolina 27701, United States.
PubMed DOI

Abstract

In attempts to simulate the protonation of proteins, a major challenge is that the number of protonation states grows rapidly as a function (2N) of the number of protonation sites (N). Expression on the free energy of the protonation state as an N-site Ising model ─ using an empirical Generalized-Born model ─ allows a quantum computer to efficiently determine the important states at a given pH val…

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