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Journal of Chemical Theory and Computation|November 25, 2015
Rubredoxin Function: Redox Behavior from ElectrostaticsAna Patricia Gamiz-Hernandez, Gernot Kieseritzky, Hiroshi Ishikita, et al.Journal of Chemical Theory and Computation|November 25, 2015
Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory CalculationsMalay Kumar Rana, Federico Giovanni Pazzona, Giuseppe Baldovino Suffritti, et al.Journal of Chemical Theory and Computation|November 25, 2015
Use of Umbrella Sampling to Calculate the Entrance/Exit Pathway for Z-Pro-Prolinal Inhibitor in Prolyl OligopeptidaseJean-François St-Pierre, Mikko Karttunen, Normand Mousseau, et al.Journal of Chemical Theory and Computation|November 25, 2015
Accelerating All-Atom Normal Mode Analysis with Graphics Processing UnitLi Liu, Xiaofeng Liu, Jiayu Gong, et al.Journal of Chemical Theory and Computation|November 25, 2015
Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium DihydrogenphosphateDamien J Carter, Andrew L RohlJournal of Chemical Theory and Computation|November 25, 2015
Nature of Chemical Interactions from the Profiles of Electron Delocalization IndicesMarco García-Revilla, Paul L A Popelier, Evelio Francisco, et al.Journal of Chemical Theory and Computation|November 25, 2015
Searching Peptide Conformational SpaceJulie Grouleff, Frank JensenJournal of Chemical Theory and Computation|November 25, 2015
TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial DyesDenis Jacquemin, Eric Brémond, Aurélien Planchat, et al.Journal of Chemical Theory and Computation|November 25, 2015
Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic ModelShao-Nung Huang, Tod A Pascal, William A Goddard, et al.Journal of Chemical Theory and Computation|November 25, 2015
Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated IonsJia-Wei Shen, Chunli Li, Nico F A van der Vegt, et al.Pageof 1,139