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Journal of Medicinal Chemistry|February 6, 2013
Small molecule antivirulents targeting the iron-regulated heme oxygenase (HemO) of P. aeruginosaKellie Hom, Geoffrey A Heinzl, Suntara Eakanunkul, et al.Journal of Chemical Theory and Computation|January 24, 2013
Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral anglesRobert B Best, Xiao Zhu, Jihyun Shim, et al.Journal of Chemical Theory and Computation|May 8, 2014
A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular DimersPrashant Kumar, Sławomir A Bojarowski, Katarzyna N Jarzembska, et al.Molecules (Basel, Switzerland)|January 16, 2021
Specificity of Molecular Fragments Binding to S100B versus S100A1 as Identified by NMR and Site Identification by Ligand Competitive Saturation (SILCS)Brianna D Young, Wenbo Yu, Darex J Vera Rodríguez, et al.Journal of Chemical Theory and Computation|March 4, 2025
Increasing the Accuracy and Robustness of the CHARMM General Force Field with an Expanded Training SetAnastasia Croitoru, Anmol Kumar, Jean-Christophe Lambry, et al.Journal of the American Chemical Society|September 25, 2010
Holo-Ni(II)HpNikR is an asymmetric tetramer containing two different nickel-binding sitesAbby L West, Franz St John, Pedro E M Lopes, et al.Journal of Medicinal Chemistry|June 30, 2016
Iminoguanidines as Allosteric Inhibitors of the Iron-Regulated Heme Oxygenase (HemO) of Pseudomonas aeruginosaGeoffrey A Heinzl, Weiliang Huang, Wenbo Yu, et al.Nature Methods|November 8, 2016
CHARMM36m: an improved force field for folded and intrinsically disordered proteinsJing Huang, Sarah Rauscher, Grzegorz Nawrocki, et al.ACS Medicinal Chemistry Letters|September 10, 2013
Desmethyl Macrolides: Synthesis and Evaluation of 4,8-Didesmethyl TelithromycinBharat Wagh, Tapas Paul, Ian Glassford, et al.Journal of Chemical Theory and Computation|March 20, 2010
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force FieldHaibo Yu, Troy W Whitfield, Edward Harder, et al.Pageof 49