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Journal of Chemical Theory and Computation|July 18, 2019
Fast Implementation of the Nudged Elastic Band Method in AMBERDelaram Ghoreishi, David S Cerutti, Zachary Fallon, et al.Annual Review of Physical Chemistry|June 28, 2024
Machine Learning of Reactive PotentialsYinuo Yang, Shuhao Zhang, Kavindri D Ranasinghe, et al.The Journal of Chemical Physics|July 2, 2018
Less is more: Sampling chemical space with active learningJustin S Smith, Ben Nebgen, Nicholas Lubbers, et al.The Journal of Chemical Physics|February 11, 2012
Nonadiabatic excited-state molecular dynamics: numerical tests of convergence and parametersTammie Nelson, Sebastian Fernandez-Alberti, Vladimir Chernyak, et al.Journal of Chemical Theory and Computation|November 18, 2015
Long-Time-Step Molecular Dynamics through Hydrogen Mass RepartitioningChad W Hopkins, Scott Le Grand, Ross C Walker, et al.Journal of Computational Chemistry|May 21, 2011
Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistryZheng Fu, Xue Li, Kenneth M MerzBiochemistry|July 10, 2007
Insights into Cu(I) exchange in HAH1 using quantum mechanical and molecular simulationsBryan T Op't Holt, Kenneth M MerzJournal of Chemical Information and Modeling|February 7, 2019
Random Forest Refinement of the KECSA2 Knowledge-Based Scoring Function for Protein Decoy DetectionJun Pei, Zheng Zheng, Kenneth M MerzBioorganic & Medicinal Chemistry|September 8, 2016
Incorporation of side chain flexibility into protein binding pockets using MTflexNupur Bansal, Zheng Zheng, Kenneth M MerzJournal of the American Chemical Society|December 11, 2003
Ureases: quantum chemical calculations on cluster modelsDimas Suárez, Natalia Díaz, Kenneth M MerzPageof 37