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Journal of Chemical Theory and Computation|November 19, 2015
Linear Basis Function Approach to Efficient Alchemical Free Energy Calculations. 1. Removal of Uncharged Atomic SitesLevi N Naden, Tri T Pham, Michael R ShirtsJournal of Chemical Theory and Computation|November 19, 2015
Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator MethodMorten N Pedersen, Erik D Hedegård, Jógvan Magnus H Olsen, et al.Journal of Chemical Theory and Computation|November 19, 2015
Cooperative Contributions of the Intermolecular Charge Fluxes and Intramolecular Polarizations in the Far-Infrared Spectral Intensities of Liquid WaterHajime ToriiJournal of Chemical Theory and Computation|November 19, 2015
Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular DynamicsOndrej Marsalek, Pei-Yang Chen, Romain Dupuis, et al.Journal of Chemical Theory and Computation|November 19, 2015
Mechanism of Spin-Orbit Effects on the Ligand NMR Chemical Shift in Transition-Metal Complexes: Linking NMR to EPRJan Vícha, Michal Straka, Markéta L Munzarová, et al.Journal of Chemical Theory and Computation|November 19, 2015
Origin of the Red Shift for the Lowest Singlet π → π* Charge-Transfer Absorption of p-Nitroaniline in Supercritical CO2Marcelo Hidalgo, Roberto Rivelino, Sylvio CanutoJournal of Chemical Theory and Computation|November 19, 2015
Simple Link Atom Saccharide Hybrid (SLASH) Treatment for Glycosidic Bonds at the QM/MM BoundaryWerner Crous, Martin J Field, Kevin J NaidooJournal of Chemical Theory and Computation|November 19, 2015
Variational Approach to Molecular KineticsFeliks Nüske, Bettina G Keller, Guillermo Pérez-Hernández, et al.Journal of Chemical Theory and Computation|November 19, 2015
Determination of Signaling Pathways in Proteins through Network Theory: Importance of the TopologyAndre A S T Ribeiro, Vanessa OrtizJournal of Chemical Theory and Computation|November 19, 2015
Protocol To Make Protein NMR Structures Amenable to Stable Long Time Scale Molecular Dynamics SimulationsDa-Wei Li, Rafael BrüschweilerPageof 1,139