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Journal of the American Chemical Society|May 18, 2016
Leaving Group Ability Observably Affects Transition State Structure in a Single Enzyme Active SiteDaniel Roston, Darren Demapan, Qiang CuiProceedings of the National Academy of Sciences of the United States of America|November 24, 2019
Extensive free-energy simulations identify water as the base in nucleotide addition by DNA polymeraseDaniel Roston, Darren Demapan, Qiang CuiACS Catalysis|November 25, 2024
Complete Computational Reaction Mechanism for Foldamer-Catalyzed Aldol CondensationReilly Osadchey Brown, Darren Demapan, Qiang CuiJournal of Chemical Theory and Computation|February 28, 2022
Factors That Determine the Variation of Equilibrium and Kinetic Properties of QM/MM Enzyme Simulations: QM Region, Conformation, and Boundary ConditionDarren Demapan, Jörg Kussmann, Christian Ochsenfeld, et al.Biochemistry|February 23, 2017
Regulation and Plasticity of Catalysis in Enzymes: Insights from Analysis of Mechanochemical Coupling in MyosinXiya Lu, Victor Ovchinnikov, Darren Demapan, et al.Methods in Enzymology|August 29, 2018
Analysis of Phosphoryl-Transfer Enzymes with QM/MM Free Energy SimulationsDaniel Roston, Xiya Lu, Dong Fang, et al.Journal of Chemical Theory and Computation|November 18, 2015
DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard ParametersMichael Gaus, Haiyun Jin, Darren Demapan, et al.Pageof 1