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Journal of Chemical Theory and Computation|December 4, 2015
Development of a Parametrized Force Field To Reproduce Semiempirical GeometriesAndrew M Wollacott, Kenneth M MerzJournal of Molecular Graphics & Modelling|October 4, 2005
Quantum mechanical description of the interactions between DNA and waterLance M Westerhoff, Kenneth M MerzDrug Discovery Today|September 3, 2013
Fragment-based error estimation in biomolecular modelingJohn C Faver, Kenneth M MerzJournal of Molecular Graphics & Modelling|September 22, 2006
Haptic applications for molecular structure manipulationAndrew M Wollacott, Kenneth M MerzThe Journal of Physical Chemistry. A|June 19, 2007
Assessment of density functional theory methods for the computation of heats of formation and ionization potentials of systems containing third row transition metalsKevin E Riley, Kenneth M MerzThe Journal of Chemical Physics|July 16, 2008
An efficient and accurate molecular alignment and docking technique using ab initio quality scoringLászló Füsti-Molnár, Kenneth M MerzJournal of Molecular Modeling|September 19, 2019
The any particle molecular orbital/molecular mechanics approachJosé M Rodas, Johan F Galindo, Adrian E Roitberg, et al.Journal of Chemical Theory and Computation|January 12, 2022
Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI PotentialsDongxiao Hao, Xibing He, Adrian E Roitberg, et al.Journal of Chemical Theory and Computation|November 27, 2015
Bad Seeds Sprout Perilous Dynamics: Stochastic Thermostat Induced Trajectory Synchronization in BiomoleculesDaniel J Sindhikara, Seonah Kim, Arthur F Voter, et al.Journal of Chemical Information and Modeling|October 17, 2025
TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPsIgnacio Pickering, Jinze Xue, Kate Huddleston, et al.Pageof 37