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Biorxiv : the Preprint Server for Biology|December 18, 2025
Molecular dynamics of the pathogenic KCNQ2 variant G256W reveal mechanisms of channel dysfunction in epileptic encephalopathyEmma C Thompson, Edward C Cooper, Bill R MillerJournal of Chemical Theory and Computation|June 17, 2020
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and HalogensChristian Devereux, Justin S Smith, Kate K Huddleston, et al.The Journal of Physical Chemistry. B|January 23, 2009
pH-dependent mechanism of nitric oxide release in nitrophorins 2 and 4Jason M Swails, Yilin Meng, F Ann Walker, et al.Biochemistry|March 6, 2012
Catalytic mechanism of aromatic prenylation by NphBYue Yang, Yipu Miao, Bing Wang, et al.Journal of the American Chemical Society|October 28, 2011
Insight into the cation-π interaction at the metal binding site of the copper metallochaperone CusFDhruva K Chakravorty, Bing Wang, Melek N Ucisik, et al.Journal of Chemical Theory and Computation|May 8, 2014
Bringing Clarity to the Prediction of Protein-Ligand Binding Free Energies via "Blurring"Melek N Ucisik, Zheng Zheng, John C Faver, et al.JACS Au|November 29, 2024
Mg2+-Ion Dependence Revealed for a BAHD 13-O-β-Aminoacyltransferase from Taxus PlantsAimen Al-Hilfi, Zhen Li, Kenneth M Merz, et al.Biophysical Chemistry|September 12, 2006
Interaction energy decomposition in protein-protein association: a quantum mechanical study of barnase-barstar complexAbdessamad Ababou, Arjan van der Vaart, Valentin Gogonea, et al.Journal of Chemical Information and Modeling|January 17, 2015
Reduction of urease activity by interaction with the flap covering the active siteLee Macomber, Mona S Minkara, Robert P Hausinger, et al.Journal of Chemical Theory and Computation|March 23, 2023
Consequences of Overfitting the van der Waals Radii of IonsMadelyn Smith, Zhen Li, Luke Landry, et al.Pageof 37