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Journal of Chemical Theory and Computation|January 24, 2014
Multidimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA TetranucleotideChristina Bergonzo, Niel M Henriksen, Daniel R Roe, et al.Journal of Chemical Theory and Computation|November 10, 2012
Exploring residue component contributions to dynamical network models of allosteryAdam T Vanwart, John Eargle, Zaida Luthey-Schulten, et al.Journal of Chemical Theory and Computation|November 13, 2012
Differential Flap Dynamics in Wild-type and a Drug Resistant Variant of HIV-1 Protease Revealed by Molecular Dynamics and NMR RelaxationYufeng Cai, Nese Kurt Yilmaz, Wazo Myint, et al.Journal of Chemical Theory and Computation|May 20, 2014
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid FunctionalDavid A Egger, Shira Weissman, Sivan Refaely-Abramson, et al.Journal of Chemical Theory and Computation|January 11, 2014
Conformational Dynamics of the Partially Disordered Yeast Transcription Factor GCN4Paul Robustelli, Nikola Trbovic, Richard A Friesner, et al.Journal of Chemical Theory and Computation|March 1, 2023
Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning PotentialsThomas Plé, Nastasia Mauger, Olivier Adjoua, et al.Journal of Chemical Theory and Computation|March 2, 2023
Exploring the Transferability of Replica Exchange Structure Reservoirs to Accelerate Generation of Ensembles for Alternate Hamiltonians or Protein MutationsKoushik Kasavajhala, Carlos SimmerlingJournal of Chemical Theory and Computation|August 23, 2022
Optimization of Large Determinant Expansions in Quantum Monte CarloAbdallah Ammar, Emmanuel Giner, Anthony ScemamaJournal of Chemical Theory and Computation|November 7, 2022
Martini 3 Coarse-Grained Force Field for CarbohydratesFabian Grünewald, Mats H Punt, Elizabeth E Jefferys, et al.Journal of Chemical Theory and Computation|November 9, 2022
Quantum Simulation of Molecules in SolutionDavide Castaldo, Soran Jahangiri, Alain Delgado, et al.Pageof 1,140