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Journal of Chemical Theory and Computation|April 27, 2021
What Markov State Models Can and Cannot Do: Correlation versus Path-Based Observables in Protein-Folding ModelsErnesto Suárez, Rafal P Wiewiora, Chris Wehmeyer, et al.Journal of Chemical Theory and Computation|April 16, 2021
Exploring the Conformational Landscape of the Neh4 and Neh5 Domains of Nrf2 Using Two Different Force Fields and Circular DichroismMegan Chang, Carter J Wilson, Nadun Chanaka Karunatilleke, et al.Journal of Chemical Theory and Computation|April 22, 2021
Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark CalculationsVijay Gopal Chilkuri, Frank NeeseJournal of Chemical Theory and Computation|April 20, 2021
Kirkwood-Buff-Derived Force Field for Peptides and Proteins: Applications of KBFF20Elizabeth A Ploetz, Sadish Karunaweera, Paul E SmithJournal of Chemical Theory and Computation|October 16, 2012
Reaction Pathway and Free Energy Profile for Cocaine Hydrolase-Catalyzed Hydrolysis of (-)-CocaineJunjun Liu, Chang-Guo ZhanJournal of Chemical Theory and Computation|March 20, 2010
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force FieldHaibo Yu, Troy W Whitfield, Edward Harder, et al.Journal of Chemical Theory and Computation|May 12, 2023
AlphaFold2-RAVE: From Sequence to Boltzmann RankingBodhi P Vani, Akashnathan Aranganathan, Dedi Wang, et al.Journal of Chemical Theory and Computation|May 15, 2023
Practical Post-Kohn-Sham Methods for Time-Reversal Symmetry Breaking ReferencesChristof HolzerJournal of Chemical Theory and Computation|May 16, 2023
Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection OptimizationIgnacio Fdez Galván, Roland LindhJournal of Chemical Theory and Computation|May 16, 2023
Machine Learning Predictions of Simulated Self-Diffusion Coefficients for Bulk and Confined Pure LiquidsCalen J Leverant, Jeffery A Greathouse, Jacob A Harvey, et al.Pageof 1,140