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Journal of Chemical Theory and Computation|May 2, 2018
Kinetics of Huperzine A Dissociation from Acetylcholinesterase via Multiple Unbinding PathwaysJ Rydzewski, R Jakubowski, W Nowak, et al.Journal of Chemical Theory and Computation|May 2, 2018
Estimating Atomic Contributions to Hydration and Binding Using Free Energy PerturbationBenedict W J Irwin, David J HugginsJournal of Chemical Theory and Computation|May 5, 2018
Enhanced Particle Swarm Optimization Algorithm: Efficient Training of ReaxFF Reactive Force FieldsDavid Furman, Benny Carmeli, Yehuda Zeiri, et al.Journal of Chemical Theory and Computation|May 8, 2018
Membrane-Induced p Ka Shifts in wt-pHLIP and Its L16H VariantDiogo Vila-Viçosa, Tomás F D Silva, Gregory Slaybaugh, et al.Journal of Chemical Theory and Computation|August 1, 2018
Modeling Electron Transfers Using Quasidiabatic Hartree-Fock StatesKristopher T Jensen, Raz L Benson, Salvatore Cardamone, et al.Journal of Chemical Theory and Computation|August 3, 2018
Comparison of the Transition Dipole Moments Calculated by TDDFT with High Level Wave Function TheoryDavid RobinsonJournal of Chemical Theory and Computation|August 7, 2018
Robust Periodic Fock Exchange with Atom-Centered Gaussian Basis SetsAndreas Irmler, Asbjörn M Burow, Fabian PaulyJournal of Chemical Theory and Computation|August 8, 2018
Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular SystemsMaximilian Scheurer, Michael F Herbst, Peter Reinholdt, et al.Journal of Chemical Theory and Computation|August 16, 2018
ProPOSE: Direct Exhaustive Protein-Protein Docking with Side Chain FlexibilityHervé Hogues, Francis Gaudreault, Christopher R Corbeil, et al.Journal of Chemical Theory and Computation|June 16, 2018
Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing ModelsA Rubio-García, D R Alcoba, P Capuzzi, et al.Pageof 1,126