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Li, Chenglong

Publications and source records attributed to Li, Chenglong.

4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Design and evaluation of novel analogs of 2-amino-4-boronobutanoic acid (ABBA) as inhibitors of human gamma-glutamyl transpeptidase

Inhibitors of gamma-glutamyl transpeptidase (GGT1, aka gamma-glutamyl transferase) are needed for the treatment of cancer, cardiovascular illness and other diseases. Compounds that inhibit GGT1 have been evaluated in the clinic, but no inhibitor has successfully demonstrated specific and systemic GGT1 inhibition. All have severe side effects. L-2-amino-4-boronobutanoic acid (l-ABBA), a glutamate analog, is the most potent GGT1 inhibitor in vitro. In this study, we have solved the crystal structure of human GGT1 (hGGT1) with ABBA bound in the active site. The structure was interrogated to identify interactions between the enzyme and the inhibitor. Based on these data, a series of novel ABBA analogs were designed and synthesized. Their inhibitory activity against the hydrolysis and transpeptidation activities of hGGT1 were determined. The lead compounds were crystalized with hGGT1 and the structures solved. The kinetic data and structures of the complexes provide new insights into the critical role of protein structure dynamics in developing compounds for inhibition of hGGT1.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Evidence of vapor shielding effect on heat flux loaded on flowing liquid lithium limiter in EAST

For this study, a lithium (Li) vapour layer was formed around a flowing liquid Li limiter to shield against the plasma incident power and reduce limiter heat flux in the EAST tokamak. The results revealed that after a plasma operation of a few seconds, the layer became clear, which indicated a strong Li emission with a decrease in the limiter surface temperature. This emission resulted in a dense vapour around the limiter, and Li ions moved along the magnetic field to form a green shielding layer on the limiter. The plasma heat flux loaded on the limiter, measured by the probe installed on the limiter, was approximately 52% lower than that detected by a fast-reciprocating probe at the same radial position without the limiter in EAST. Additionally, approximately 42% of the parallel heat flux was dissipated directly with the enhanced Li radiation in the discharge with the liquid metal infused trenches (LIMIT) limiter. This observation revealed that the Li vapour layer exhibited an excellent shielding effect to liquid Li on plasma heat flux, which is a possible benefit of liquid-plasma-facing components in future fusion devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Application of Quantum Computing to Biochemical Systems: A Look to the Future

Chemistry is considered as one of the more promising applications to science of near-term quantum computing. Recent work in transitioning classical algorithms to a quantum computer has led to great strides in improving quantum algorithms and illustrating their quantum advantage. Because of the limitations of near-term quantum computers, the most effective strategies split the work over classical and quantum computers. There is a proven set of methods in computational chemistry and materials physics that has used this same idea of splitting a complex physical system into parts that are treated at different levels of theory to obtain solutions for the complete physical system for which a brute force solution with a single method is not feasible. These methods are variously known as embedding, multi-scale, and fragment techniques and methods. We review these methods and then propose the embedding approach as a method for describing complex biochemical systems, with the parts not only treated with different levels of theory, but computed with hybrid classical and quantum algorithms. Such strategies are critical if one wants to expand the focus to biochemical molecules that contain active regions that cannot be properly explained with traditional algorithms on classical computers. While we do not solve this problem here, we provide an overview of where the field is going to enable such problems to be tackled in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗