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Journal of Chemical Theory and Computation|June 17, 2021
Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic DynamicsPatricia Vindel-Zandbergen, Lea M Ibele, Jong-Kwon Ha, et al.Journal of Chemical Theory and Computation|March 17, 2020
New Protocol for Predicting the Ligand-Binding Site and Mode Based on the 3D-RISM/KH TheoryMasatake Sugita, Masataka Hamano, Kota Kasahara, et al.Journal of Chemical Theory and Computation|March 11, 2020
Confining Liquids inside Carbon Nanotubes: Accelerated Molecular Dynamics with Spliced, Soft-Core Potentials and Simulated AnnealingAusten Bernardi, Eric R Meshot, Roland FallerJournal of Chemical Theory and Computation|March 11, 2020
Defining, Calculating, and Converging Observables of a Kinetic Transition NetworkThomas D Swinburne, David J WalesJournal of Chemical Theory and Computation|March 14, 2020
Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics SimulationsNathan M Lim, Meghan Osato, Gregory L Warren, et al.Journal of Chemical Theory and Computation|March 21, 2020
Sensitivity of Functional Loop Conformations on Long-Range Electrostatics: Implications for M20 Loop Dynamics in E. coli Dihydrofolate ReductaseC Satheesan Babu, Carmay LimJournal of Chemical Theory and Computation|March 21, 2020
Coupling of Conformational Switches in Calcium Sensor Unraveled with Local Markov Models and Transfer EntropyTim Hempel, Nuria Plattner, Frank NoéJournal of Chemical Theory and Computation|March 27, 2020
Efficient Estimation of Absolute Binding Free Energy for a Homeodomain-DNA Complex from Nonequilibrium Pulling SimulationsDavid Jakubec, Jiří VondrášekJournal of Chemical Theory and Computation|March 27, 2020
Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes: A Conceptual Extension of Cremer-Pople Puckering CoordinatesWenli Zou, Yunwen Tao, Elfi KrakaJournal of Chemical Theory and Computation|March 13, 2020
Stability of Two-Quartet G-Quadruplexes and Their Dimers in Atomistic SimulationsBarira Islam, Petr Stadlbauer, Michaela Vorlíčková, et al.Pageof 1,140