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Analytical Chemistry|July 2, 2020
Metabolite Structure Assignment Using In Silico NMR TechniquesSusanta Das, Arthur S Edison, Kenneth M MerzThe Journal of Physical Chemistry. A|August 21, 2009
Assessment of the CCSD and CCSD(T) coupled-cluster methods in calculating heats of formation for Zn complexesMichael N Weaver, Yue Yang, Kenneth M MerzBiochemistry|October 7, 2010
Finding a needle in the haystack: computational modeling of Mg2+ binding in the active site of protein farnesyltransferaseYue Yang, Dhruva K Chakravorty, Kenneth M MerzActa Crystallographica. Section D, Biological Crystallography|March 1, 2005
Refinement of protein crystal structures using energy restraints derived from linear-scaling quantum mechanicsNing Yu, Hemant P Yennawar, Kenneth M MerzJournal of the American Chemical Society|March 24, 2005
Hybrid QM/MM and DFT investigations of the catalytic mechanism and inhibition of the dinuclear zinc metallo-beta-lactamase CcrA from Bacteroides fragilisHwangseo Park, Edward N Brothers, Kenneth M MerzThe Journal of Physical Chemistry. A|August 22, 2009
Accurate benchmark calculations on the gas-phase basicities of small moleculesXiao He, Laszlo Fusti-Molnar, Kenneth M MerzJournal of Chemical Information and Modeling|March 29, 2021
AutoGraph: Autonomous Graph-Based Clustering of Small-Molecule ConformationsKiyoto Aramis Tanemura, Susanta Das, Kenneth M MerzThe Journal of Chemical Physics|October 21, 2011
Model for the fast estimation of basis set superposition error in biomolecular systemsJohn C Faver, Zheng Zheng, Kenneth M MerzBiochemistry|September 5, 2014
Origin of product selectivity in a prenyl transfer reaction from the same intermediate: exploration of multiple FtmPT1-catalyzed prenyl transfer pathwaysLi-Li Pan, Yue Yang, Kenneth M MerzCurrent Opinion in Structural Biology|July 2, 2022
Computer-aided drug design, quantum-mechanical methods for biological problemsMadushanka Manathunga, Andreas W Götz, Kenneth M MerzPageof 50