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Journal of Chemical Theory and Computation|September 26, 2018
Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force FieldTimothy S Carpenter, Cesar A López, Chris Neale, et al.Journal of Chemical Theory and Computation|September 29, 2018
Theoretical Study of Protein-Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based MethodBishnu Thapa, Daniel Beckett, Jon Erickson, et al.Journal of Chemical Theory and Computation|September 6, 2018
Comment on "Negative Deviations from the Debye-Hückel Limiting Law for High-Charge Polyvalent Electrolytes: Are They Real?"Tarita Biver, Francesco MalatestaJournal of Chemical Theory and Computation|September 8, 2018
Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of H+GPGG ConformersDaniel Beckett, Tarick J El-Baba, David E Clemmer, et al.Journal of Chemical Theory and Computation|October 6, 2018
Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and HexaneMartin Stroet, Bertrand Caron, Koen M Visscher, et al.Journal of Chemical Theory and Computation|October 6, 2018
Reproducibility of Free Energy Calculations across Different Molecular Simulation Software PackagesHannes H Loeffler, Stefano Bosisio, Guilherme Duarte Ramos Matos, et al.Journal of Chemical Theory and Computation|October 9, 2018
Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable MoleculesMatthew Witman, Nathan A Mahynski, Berend SmitJournal of Chemical Theory and Computation|October 9, 2018
Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular DynamicsSeyed Hossein Jamali, Remco Hartkamp, Christos Bardas, et al.Journal of Chemical Theory and Computation|October 4, 2018
How the Ligand-Induced Reorganization of Protein Internal Energies Is Coupled to Conformational EventsGiulia Morra, Massimiliano Meli, Giorgio ColomboJournal of Chemical Theory and Computation|June 26, 2018
How To Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics SimulationsMátyás Pápai, Mats Simmermacher, Thomas J Penfold, et al.Pageof 1,140