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Journal of Chemical Theory and Computation|June 25, 2016
Evaluating Parametrization Protocols for Hydration Free Energy Calculations with the AMOEBA Polarizable Force FieldRichard T Bradshaw, Jonathan W EssexJournal of Chemical Theory and Computation|June 25, 2016
An Atomistic Statistically Effective Energy Function for Computational Protein DesignChristopher M Topham, Sophie Barbe, Isabelle AndréJournal of Chemical Theory and Computation|November 4, 2017
The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent ProteinLina J Nåbo, Jógvan Magnus Haugaard Olsen, Todd J Martínez, et al.Journal of Chemical Theory and Computation|November 8, 2017
Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion TheoriesTim Gould, Julien Toulouse, János G Ángyán, et al.Journal of Chemical Theory and Computation|November 8, 2017
Fermionic Statistics in the Strongly Correlated Limit of Density Functional TheoryJuri Grossi, Derk P Kooi, Klaas J H Giesbertz, et al.Journal of Chemical Theory and Computation|November 22, 2017
Conditional Reversible Work Coarse-Grained Models of Molecular Liquids with Coulomb Electrostatics - A Proof of Concept Study on Weakly Polar Organic MoleculesGregor Deichmann, Nico F A van der VegtJournal of Chemical Theory and Computation|December 19, 2017
A Minimum Variance Clustering Approach Produces Robust and Interpretable Coarse-Grained ModelsBrooke E Husic, Keri A McKiernan, Hannah K Wayment-Steele, et al.Journal of Chemical Theory and Computation|March 1, 2018
Accurate Evaluation of Real-Time Density Functional Theory Providing Access to Challenging Electron DynamicsIngo Schelter, Stephan KümmelJournal of Chemical Theory and Computation|March 1, 2018
Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and ReactionsMaurus H Schmid, Akshaya Kumar Das, Clark R Landis, et al.Journal of Chemical Theory and Computation|January 24, 2023
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte CarloOliver J Melling, Marley L Samways, Yunhui Ge, et al.Pageof 1,126