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Journal of Chemical Theory and Computation|November 3, 2017
Electron Transfer Assisted by Vibronic Coupling from Multiple ModesSubhajyoti Chaudhuri, Svante Hedström, Dalvin D Méndez-Hernández, et al.Journal of Chemical Theory and Computation|November 3, 2017
Local Noncollinear Spin AnalysisBayileyegn A Abate, Rajendra P Joshi, Juan E PeraltaJournal of Chemical Theory and Computation|October 17, 2017
MD and QM/MM Study of the Quaternary HutP Homohexamer Complex with mRNA, l-Histidine Ligand, and Mg2Pavlína Pokorná, Miroslav Krepl, Holger Kruse, et al.Journal of Chemical Theory and Computation|November 16, 2017
Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular CrystalsJoshua D Hartman, Ashwin Balaji, Gregory J O BeranJournal of Chemical Theory and Computation|November 16, 2017
Attosecond X-ray Diffraction Triggered by Core or Valence Ionization of a DipeptideDaeheum Cho, Jérémy R Rouxel, Markus Kowalewski, et al.Journal of Chemical Theory and Computation|November 17, 2017
Inference of Calmodulin's Ca2+-Dependent Free Energy Landscapes via Gaussian Mixture Model ValidationAnnie M Westerlund, Tyler J Harpole, Christian Blau, et al.Journal of Chemical Theory and Computation|November 18, 2017
Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment ModelMohamad Mohebifar, Erin R Johnson, Christopher N RowleyJournal of Chemical Theory and Computation|November 11, 2017
Comparison of RESP and IPolQ-Mod Partial Charges for Solvation Free Energy Calculations of Various Solute/Solvent PairsAndreas Mecklenfeld, Gabriele RaabeJournal of Chemical Theory and Computation|November 10, 2017
Molecular Interpretation of Preferential Interactions in Protein Solvation: A Solvent-Shell Perspective by Means of Minimum-Distance Distribution FunctionsLeandro Martínez, Seishi ShimizuJournal of Chemical Theory and Computation|November 10, 2017
Constant pH Molecular Dynamics Reveals How Proton Release Drives the Conformational Transition of a Transmembrane Efflux PumpZhi Yue, Wei Chen, Helen I Zgurskaya, et al.Pageof 1,126