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2025	Increasing the Efficiency of Ensemble Molecular Dynamics Simulations with Termination of Unproductive Trajectories Identified at Runtime The Journal of Physical Chemistry A Jack Marquez, Michel A. Cuendet, Silvina Caino-Lores, Trilce Estrada, Ewa Deelman, Harel Weinstein, Michela Taufer
2022	Review of Electrostatic Force Calculation Methods and Their Acceleration in Molecular Dynamics Packages Using Graphics Processors ACS Omega Anu George, Sandip Mondal, Madhura Purnaprajna, Prashanth Athri