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Journal of Chemical Theory and Computation|November 26, 2015
Asymptotic Expansion for Electrostatic Embedding Integrals in QM/MM CalculationsAurelio Alvarez-Ibarra, Andreas M Köster, Rui Zhang, et al.Journal of Chemical Theory and Computation|November 26, 2015
W1X-1 and W1X-2: W1-Quality Accuracy with an Order of Magnitude Reduction in Computational CostBun Chan, Leo RadomJournal of Chemical Theory and Computation|November 26, 2015
First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body EffectsAlexandre Tkatchenko, Dario Alfè, Kwang S KimJournal of Chemical Theory and Computation|November 26, 2015
Generalized Møller-Plesset Multiconfiguration Perturbation Theory Applied to an Open-Shell Antisymmetric Product of Strongly Orthogonal Geminals Reference Wave FunctionMoto Tarumi, Masato Kobayashi, Hiromi NakaiJournal of Chemical Theory and Computation|November 26, 2015
Enhancing Conformation and Protonation State Sampling of Hen Egg White Lysozyme Using pH Replica Exchange Molecular DynamicsJason M Swails, Adrian E RoitbergJournal of Chemical Theory and Computation|November 26, 2015
An Improved Isotropic Periodic Sum Method That Uses Linear Combinations of Basis PotentialsKazuaki Z Takahashi, Tetsu Narumi, Donguk Suh, et al.Journal of Chemical Theory and Computation|November 26, 2015
A Glycam-Based Force Field for Simulations of Lipopolysaccharide Membranes: Parametrization and ValidationKarl N Kirschner, Roberto D Lins, Astrid Maass, et al.Journal of Chemical Theory and Computation|November 26, 2015
Coarse-Grained Simulations of Protein Backbone Dynamics. 1. Local Sterics Define the Dihedral AnglesAndreas Wagenmann, Tihamér GeyerJournal of Chemical Theory and Computation|November 26, 2015
Binding Mechanism and Magnetic Properties of a Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins: Insight from Atomistic Simulations and First-Principles CalculationsXin Li, Zilvinas Rinkevicius, Jacob Kongsted, et al.Journal of Chemical Theory and Computation|November 26, 2015
Hybrid Quantum and Classical Simulations of the Formate Dehydrogenase Catalyzed Hydride Transfer Reaction on an Accurate Semiempirical Potential Energy SurfaceAlexandra Vardi-Kilshtain, Dan Thomas Major, Amnon Kohen, et al.Pageof 1,139