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Physical Chemistry Chemical Physics : PCCP|January 18, 2019
Extremely large differences in DFT energies for nitrogenase modelsLili Cao, Ulf RydeActa Crystallographica. Section D, Structural Biology|November 2, 2020
Quantum refinement with multiple conformations: application to the P-cluster in nitrogenaseLili Cao, Ulf RydeFrontiers in Chemistry|April 19, 2018
On the Difference Between Additive and Subtractive QM/MM CalculationsLili Cao, Ulf RydeJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|April 9, 2020
N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methodsLili Cao, Ulf RydeJournal of Chemical Theory and Computation|February 1, 2020
What Is the Structure of the E4 Intermediate in Nitrogenase?Lili Cao, Ulf RydeThe Journal of Physical Chemistry. B|August 8, 2017
Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum RefinementLili Cao, Octav Caldararu, Ulf RydeJournal of Chemical Theory and Computation|October 26, 2018
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) CalculationsLili Cao, Octav Caldararu, Ulf RydeJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|August 29, 2020
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinementLili Cao, Octav Caldararu, Ulf RydeJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|December 6, 2017
Insight into the reaction mechanism of lipoyl synthase: a QM/MM studyGeng Dong, Lili Cao, Ulf RydeAngewandte Chemie (International Ed. in English)|November 23, 2017
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane MonooxygenaseLili Cao, Octav Caldararu, Amy C Rosenzweig, et al.Pageof 56