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Journal of the American Chemical Society|September 28, 2006
The catalytic mechanism of peptidylglycine alpha-hydroxylating monooxygenase investigated by computer simulationAlejandro Crespo, Marcelo A Martí, Adrian E Roitberg, et al.Journal of Computational Chemistry|February 14, 2008
A versatile AMBER-Gaussian QM/MM interface through PUPILJuan Torras, Gustavo de M Seabra, Erik Deumens, et al.The Journal of Physical Chemistry. A|August 16, 2012
Crown complexation of protonated amino acids: influence on IRMPD spectraCorey N Stedwell, Johan F Galindo, Kerim Gulyuz, et al.The Journal of Physical Chemistry. B|November 12, 2024
Nonadiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER ImplementationDustin A Tracy, Sebastian Fernandez-Alberti, Johan Fabian Galindo, et al.Biochemistry|January 24, 2015
Interpretation of pH-activity profiles for acid-base catalysis from molecular simulationsThakshila Dissanayake, Jason M Swails, Michael E Harris, et al.Biochemistry|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.Chemical Science|October 29, 2015
Oxygen diffusion pathways in a cofactor-independent dioxygenaseNatali V Di Russo, Heather L Condurso, Kunhua Li, 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 MerzPageof 37