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Journal of Chemical Theory and Computation|November 18, 2015
Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic PotentialsJógvan Magnus Haugaard Olsen, Nanna Holmgaard List, Kasper Kristensen, et al.Journal of Chemical Theory and Computation|November 18, 2015
Pushing the Limits of a Molecular Mechanics Force Field To Probe Weak CH···π Interactions in ProteinsArghya Barman, Bruce Batiste, Donald HamelbergJournal of Chemical Theory and Computation|November 18, 2015
Long-Time-Step Molecular Dynamics through Hydrogen Mass RepartitioningChad W Hopkins, Scott Le Grand, Ross C Walker, et al.Journal of Chemical Theory and Computation|November 18, 2015
MTS-MD of Biomolecules Steered with 3D-RISM-KH Mean Solvation Forces Accelerated with Generalized Solvation Force ExtrapolationIgor Omelyan, Andriy KovalenkoJournal of Chemical Theory and Computation|November 18, 2015
Bias-Exchange Metadynamics Simulations: An Efficient Strategy for the Analysis of Conduction and Selectivity in Ion ChannelsCarmen Domene, Paolo Barbini, Simone FuriniJournal of Chemical Theory and Computation|November 18, 2015
Probing Potential Energy Surface Exploration Strategies for Complex SystemsGawonou Kokou N'Tsouaglo, Laurent Karim Béland, Jean-François Joly, et al.Journal of Chemical Theory and Computation|November 18, 2015
Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative AnalysisChenyang Li, Francesco A EvangelistaJournal of Chemical Theory and Computation|November 18, 2015
Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H2O)n = 2, 3, 4, 5, 6J Coleman Howard, Gregory S TschumperJournal of Chemical Theory and Computation|November 18, 2015
High-Dimensional Neural Network Potentials for Organic Reactions and an Improved Training AlgorithmMichael Gastegger, Philipp MarquetandJournal of Chemical Theory and Computation|November 18, 2015
Accurate Calculation of Solvation Free Energies in Supercritical Fluids by Fully Atomistic Simulations: Probing the Theory of Solutions in Energy RepresentationAndrey I FrolovPageof 1,139