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Journal of Chemical Theory and Computation|March 2, 2016
Constructing Optimal Coarse-Grained Sites of Huge Biomolecules by Fluctuation MaximizationMin Li, John Zenghui Zhang, Fei XiaJournal of Chemical Theory and Computation|February 26, 2016
Simulation of Two-Dimensional Infrared Spectroscopy of Peptides Using Localized Normal ModesMagnus W D Hanson-Heine, Fouad S Husseini, Jonathan D Hirst, et al.Journal of Chemical Theory and Computation|March 4, 2016
Benchmarking Rapid TLES Simulations of Gas Diffusion in Proteins: Mapping O2 Migration and Escape in Myoglobin as a Case StudyMaria S Shadrina, Ann M English, Gilles H PeslherbeJournal of Chemical Theory and Computation|March 8, 2016
HTMD: High-Throughput Molecular Dynamics for Molecular DiscoveryS Doerr, M J Harvey, Frank Noé, et al.Journal of Chemical Theory and Computation|December 17, 2014
Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering SimulationsAndrew J Ballard, David J WalesJournal of Chemical Theory and Computation|December 23, 2014
FlexE: Using elastic network models to compare models of protein structureAlberto Perez, Zheng Yang, Ivet Bahar, et al.Journal of Chemical Theory and Computation|November 18, 2014
Computational Studies of the Effect of Shock Waves on the Binding of Model ComplexesGeorge A KaminskiJournal of Chemical Theory and Computation|November 18, 2014
Alternative Pathway for the Reaction Catalyzed by DNA Dealkylase AlkB from Ab Initio QM/MM CalculationsDong Fang, G Andrés CisnerosJournal of Chemical Theory and Computation|January 14, 2020
Alchemical Hydration Free-Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On-the-Fly Polarization ApproachBraden D Kelly, William R SmithJournal of Chemical Theory and Computation|January 15, 2020
Iterative Qubit Coupled Cluster Approach with Efficient Screening of GeneratorsIlya G Ryabinkin, Robert A Lang, Scott N Genin, et al.Pageof 1,139