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Current Opinion in Drug Discovery & Development|May 30, 2006
Quantum mechanics in structure-based drug designMartin B Peters, Kaushik Raha, Kenneth M MerzJournal of Medicinal Chemistry|September 18, 2007
A critical assessment of the performance of protein-ligand scoring functions based on NMR chemical shift perturbationsBing Wang, Lance M Westerhoff, Kenneth M MerzThe Journal of Physical Chemistry. A|August 21, 2009
Assessment of the "6-31+G** + LANL2DZ" mixed basis set coupled with density functional theory methods and the effective core potential: prediction of heats of formation and ionization potentials for first-row-transition-metal complexesYue Yang, Michael N Weaver, Kenneth M MerzJournal of the American Chemical Society|March 7, 2020
Thermodynamics of Transition Metal Ion Binding to ProteinsLin Frank Song, Arkajyoti Sengupta, Kenneth M MerzJournal of Chemical Theory and Computation|June 20, 2020
Pair Potentials as Machine Learning FeaturesJun Pei, Lin Frank Song, Kenneth M MerzBiochemistry|June 10, 2015
Effect of 10.5 M Aqueous Urea on Helicobacter pylori Urease: A Molecular Dynamics StudyMona S Minkara, Michael N Weaver, Kenneth M MerzJournal of Chemical Theory and Computation|September 11, 2025
Simulating Metal Complex Formation and Ligand Exchange: Unraveling the Interplay between Entropy, Kinetics, and Mechanisms on the Chelate EffectLuca Sagresti, Luca Benedetti, Kenneth M Merz, et al.Journal of Chemical Theory and Computation|April 3, 2025
Ion-Induced Dipole Interactions Matter in Metadynamics Simulation of Transition Metal Ion TransportersMajid Jafari, Luca Sagresti, Jian Hu, et al.Biochemistry|June 17, 2015
Models for the Metal Transfer Complex of the N-Terminal Region of CusB and CusFMelek N Ucisik, Dhruva K Chakravorty, Kenneth M MerzBiochemistry|April 27, 2010
Computational study of the resistance shown by the subtype B/HIV-1 protease to currently known inhibitorsAlessandro Genoni, Giulia Morra, Kenneth M Merz, et al.Pageof 179