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Journal 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 MerzPlos One|May 5, 2011
The energy computation paradox and ab initio protein foldingJohn C Faver, Mark L Benson, Xiao He, et al.Journal of Chemical Theory and Computation|January 12, 2011
A Mixed QM/MM Scoring Function to Predict Protein-Ligand Binding AffinitySeth A Hayik, Roland Dunbrack, Kenneth M MerzJournal of Chemical Theory and Computation|December 4, 2015
A Combined QM/MM Poisson-Boltzmann ApproachSeth A Hayik, Ning Liao, Kenneth M MerzJournal of Chemical Theory and Computation|February 16, 2013
The Effects of Computational Modeling Errors on the Estimation of Statistical Mechanical VariablesJohn C Faver, Wei Yang, Kenneth M MerzPageof 179