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Journal of Chemical Theory and Computation|July 8, 2010
Characterization of proton coupled electron transfer in a biomimetic oxomanganese complex: Evaluation of the DFT B3LYP level of theoryTing Wang, Gary Brudvig, Victor S BatistaJournal of Chemical Theory and Computation|September 17, 2010
How Can Hydrophobic Association Be Enthalpy Driven?Piotr Setny, Riccardo Baron, J Andrew McCammonJournal of Chemical Theory and Computation|September 28, 2011
Polarizable intermolecular potentials for water and benzene interacting with halide and metal ionsFabien Archambault, Christophe Chipot, Ignacio Soteras, et al.Journal of Chemical Theory and Computation|December 15, 2010
Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica ExchangeIlja V Khavrutskii, Anders WallqvistJournal of Chemical Theory and Computation|November 16, 2010
QM/MM Studies of the Matrix Metalloproteinase 2 (MMP2) Inhibition Mechanism of (S)-SB-3CT and its Oxirane AnalogueJia Zhou, Peng Tao, Jed F Fisher, et al.Journal of Chemical Theory and Computation|January 12, 2011
A Mixed QM/MM Scoring Function to Predict Protein-Ligand Binding AffinitySeth A Hayik, Roland Dunbrack, Kenneth M MerzJournal of Chemical Theory and Computation|May 10, 2011
A Transferable Non-bonded Pairwise Force Field to Model Zinc Interactions in MetalloproteinsRuibo Wu, Zhenyu Lu, Zexing Cao, et al.Journal of Chemical Theory and Computation|March 11, 2021
Comparison of Carbohydrate Force Fields in Molecular Dynamics Simulations of Protein-Carbohydrate ComplexesAnita Plazinska, Wojciech PlazinskiJournal of Chemical Theory and Computation|March 12, 2021
Implementing and Assessing an Alchemical Method for Calculating Protein-Protein Binding Free EnergyDharmeshkumar Patel, Jagdish Suresh Patel, F Marty YtrebergJournal of Chemical Theory and Computation|March 10, 2021
Structure, Dynamics, Receptor Binding, and Antibody Binding of the Fully Glycosylated Full-Length SARS-CoV-2 Spike Protein in a Viral MembraneYeol Kyo Choi, Yiwei Cao, Martin Frank, et al.Pageof 1,126