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Biochemistry|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 MerzProteins|July 31, 2020
Refinement of pairwise potentials via logistic regression to score protein-protein interactionsKiyoto A Tanemura, Jun Pei, 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 MerzThe Journal of Physical Chemistry. B|August 23, 2014
Parameterization of highly charged metal ions using the 12-6-4 LJ-type nonbonded model in explicit waterPengfei Li, Lin Frank Song, 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 MerzJournal of Chemical Information and Modeling|February 4, 2022
Effect of an Inhibitor on the ACE2-Receptor-Binding Domain of SARS-CoV-2Gaurav Sharma, Lin Frank Song, Kenneth M MerzPageof 23