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Inorganic Chemistry|May 8, 2008
Theoretical and experimental studies of diruthenium tetracarboxylates structure, spectroscopy, and electrochemistryMaria Ana Castro, Adrian E Roitberg, Fabio D CukiernikScientific Reports|October 9, 2020
Steered molecular dynamic simulations reveal Marfan syndrome mutations disrupt fibrillin-1 cbEGF domain mechanosensitive calcium bindingStephen J Haller, Adrian E Roitberg, Andrew T DudleyJournal of Computational Chemistry|February 26, 2013
Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX typeMaria Ana Castro, Adrian E Roitberg, Fabio D CukiernikJournal of Chemical Theory and Computation|December 1, 2015
Exchange Often and Properly in Replica Exchange Molecular DynamicsDaniel J Sindhikara, Daniel J Emerson, Adrian E RoitbergThe Journal of Physical Chemistry Letters|June 13, 2017
Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic ChromophoresTammie Nelson, Sebastian Fernandez-Alberti, Adrian E Roitberg, et al.The Journal of Physical Chemistry. B|November 10, 2025
TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular SimulationsIgnacio Pickering, Jonathan A Semelak, Jinze Xue, et al.Biochemistry|August 30, 2021
Formation of the Metal-Binding Core of the ZRT/IRT-like Protein (ZIP) Family Zinc TransporterGaurav Sharma, Kenneth M MerzJournal of Chemical Theory and Computation|March 25, 2014
Taking into Account the Ion-induced Dipole Interaction in the Nonbonded Model of IonsPengfei Li, Kenneth M MerzJournal of the American Chemical Society|January 23, 2003
Molecular dynamics and quantum chemical studies on the catalytic mechanism of Delta5-3-ketosteroid isomerase: the catalytic diad versus the cooperative hydrogen bond mechanismHwangseo Park, Kenneth M MerzJournal of the American Chemical Society|January 30, 2004
A quantum mechanics-based scoring function: study of zinc ion-mediated ligand bindingKaushik Raha, Kenneth M MerzPageof 37