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Journal 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 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 MerzCurrent Opinion in Structural Biology|July 2, 2022
Computer-aided drug design, quantum-mechanical methods for biological problemsMadushanka Manathunga, Andreas W Götz, Kenneth M MerzThe Journal of Physical Chemistry. B|May 4, 2007
An ab initio investigation of the interactions involving the aromatic group of the set of fluorinated N-(4-sulfamylbenzoyl)benzylamine inhibitors and human carbonic anhydrase IIKevin E Riley, Guanglei Cui, Kenneth M MerzJournal of Chemical Theory and Computation|February 19, 2014
The Movable Type Method Applied to Protein-Ligand BindingZheng Zheng, Melek N Ucisik, Kenneth M MerzPageof 25