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Protein Science : a Publication of the Protein Society|December 23, 2025
Force fields matter in DNA pol η $$ \eta $$ mechanistic analysisReilly Osadchey, Qiang CuiThe Journal of Physical Chemistry. B|September 25, 2025
Toward Improving Multiple Time Step QM/MM Simulations with Δ-Machine LearningReilly Osadchey, Kwangho Nam, Qiang CuiACS Catalysis|November 25, 2024
Complete Computational Reaction Mechanism for Foldamer-Catalyzed Aldol CondensationReilly Osadchey Brown, Darren Demapan, Qiang CuiBiophysics Reviews|February 17, 2025
Machine learning in molecular biophysics: Protein allostery, multi-level free energy simulations, and lipid phase transitionsQiang CuiCurrent Opinion in Structural Biology|July 30, 2025
Approaches for regulating enzyme activities: Recent advances in experiment and computationQiang CuiThe Journal of Chemical Physics|October 27, 2016
Perspective: Quantum mechanical methods in biochemistry and biophysicsQiang CuiJournal of Molecular Biology|February 14, 2025
Identification and understanding of allostery hotspots in proteins: Integration of deep mutational scanning and multi-faceted computational analysesQiang CuiThe Journal of Physical Chemistry. B|October 8, 2020
Differences in the Nature of the Phosphoryl Transfer Transition State in Protein Phosphatase 1 and Alkaline Phosphatase: Insights from QM Cluster ModelsRui Lai, Qiang CuiJournal of the American Chemical Society|March 21, 2002
Quantum mechanics/molecular mechanics studies of triosephosphate isomerase-catalyzed reactions: effect of geometry and tunneling on proton-transfer rate constantsQiang Cui, Martin KarplusBiophysical Journal|October 22, 2009
Curvature generation and pressure profile modulation in membrane by lysolipids: insights from coarse-grained simulationsJejoong Yoo, Qiang CuiPageof 55