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Journal of Chemical Theory and Computation|April 25, 2017
Multiple-State Nonadiabatic Dynamics Simulation of Photoisomerization of Acetylacetone with the Direct ab Initio QTMF ApproachBinbin Xie, Ganglong Cui, Wei-Hai FangJournal of Chemical Theory and Computation|April 25, 2017
State-of-the-Art Calculations of Sublimation Enthalpies for Selected Molecular Crystals and Their Computational UncertaintyCtirad Červinka, Michal FulemJournal of Chemical Theory and Computation|May 25, 2018
Energy Landscapes of Mini-Dumbbell DNA OctanucleotidesJames S Klimavicz, Konstantin Röder, David J WalesJournal of Chemical Theory and Computation|May 24, 2018
Effect of Cholesterol on Membrane Dipole Potential: Atomistic and Coarse-Grained Molecular Dynamics SimulationsHujun Shen, Mingsen Deng, Zhenhua Wu, et al.Journal of Chemical Theory and Computation|May 23, 2018
Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict AccuracyYury Minenkov, Dmitry I Sharapa, Luigi CavalloJournal of Chemical Theory and Computation|April 10, 2018
AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric FormsXiaojing Wu, Carine Clavaguera, Louis Lagardère, et al.Journal of Chemical Theory and Computation|May 12, 2018
Many-Body Descriptors for Predicting Molecular Properties with Machine Learning: Analysis of Pairwise and Three-Body Interactions in MoleculesWiktor Pronobis, Alexandre Tkatchenko, Klaus-Robert MüllerJournal of Chemical Theory and Computation|May 18, 2018
Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics SimulationsDaria B Kokh, Marta Amaral, Joerg Bomke, et al.Journal of Chemical Theory and Computation|May 18, 2018
Relevance of the Speed and Direction of Pulling in Simple Modular ProteinsCarlos A Plata, Zackary N Scholl, Piotr E Marszalek, et al.Journal of Chemical Theory and Computation|May 18, 2018
Link between Membrane Composition and Permeability to DrugsChi Hang Tse, Jeffrey Comer, Yi Wang, et al.Pageof 1,126