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Journal of Chemical Theory and Computation|August 26, 2017
Optimal Alignment of Structures for Finite and Periodic SystemsMatthew Griffiths, Samuel P Niblett, David J WalesJournal of Chemical Theory and Computation|January 16, 2018
Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical CalculationsAnna Pavlova, Jerry M Parks, James C GumbartJournal of Chemical Theory and Computation|February 3, 2018
Integrating Multiple Accelerated Molecular Dynamics To Improve Accuracy of Free Energy CalculationsXiangda Peng, Yuebin Zhang, Yan Li, et al.Journal of Chemical Theory and Computation|January 19, 2018
Large-Scale Functional Group Symmetry-Adapted Perturbation Theory on Graphical Processing UnitsRobert M Parrish, Keiran C Thompson, Todd J MartínezJournal of Chemical Theory and Computation|January 19, 2018
PSO Method for Fitting Analytic Potential Energy Functions. Application to I-(H2O)H N Bhandari, X Ma, A K Paul, et al.Journal of Chemical Theory and Computation|January 21, 2018
Prediction of Protein Configurational Entropy (Popcoen)Martin Goethe, Jan Gleixner, Ignacio Fita, et al.Journal of Chemical Theory and Computation|January 12, 2018
Consensus Conformations of Dinucleoside Monophosphates Described with Well-Converged Molecular Dynamics SimulationsHamed S Hayatshahi, Niel M Henriksen, Thomas E CheathamJournal of Chemical Theory and Computation|January 12, 2018
Caliber Corrected Markov Modeling (C2M2): Correcting Equilibrium Markov ModelsPurushottam D Dixit, Ken A DillJournal of Chemical Theory and Computation|December 19, 2017
Electrostatic Self-Assembly: Understanding the Significance of the SolventEric B Lindgren, Ivan N Derbenev, Armik Khachatourian, et al.Journal of Chemical Theory and Computation|May 24, 2022
Pseudodiagonalization Method for Accelerating Nonlinear Subspace Diagonalization in Density Functional TheoryShikhar Shah, Phanish Suryanarayana, Edmond ChowPageof 1,140