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The Journal of Physical Chemistry. B|July 1, 2016
Homolytic Cleavage of Both Heme-Bound Hydrogen Peroxide and Hydrogen Sulfide Leads to the Formation of SulfhemeHector D Arbelo-Lopez, Nikolay A Simakov, Jeremy C Smith, et al.Journal of the American Chemical Society|October 27, 2005
Catalytic transesterification of dialkyl phosphates by a bioinspired dicopper(II) macrocyclic complexMalgorzata Jagoda, Sabine Warzeska, Hans Pritzkow, et al.Journal of Chemical Theory and Computation|November 22, 2015
Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent CationsDemian Riccardi, Hao-Bo Guo, Jerry M Parks, et al.Biochimica Et Biophysica Acta. General Subjects|January 20, 2020
Prediction of peptide binding to MHC using machine learning with sequence and structure-based feature setsMichelle P Aranha, Catherine Spooner, Omar Demerdash, et al.Pharmaceuticals (Basel, Switzerland)|July 27, 2024
Structure-Based Identification of Novel Histone Deacetylase 4 (HDAC4) InhibitorsRupesh Agarwal, Pawat Pattarawat, Michael R Duff, et al.Environmental Science & Technology|August 15, 2017
Modeling of the Passive Permeation of Mercury and Methylmercury Complexes Through a Bacterial Cytoplasmic MembraneJing Zhou, Micholas Dean Smith, Connor J Cooper, et al.Journal of the American Chemical Society|February 19, 2010
Mechanism and kinetics of peptide partitioning into membranes from all-atom simulations of thermostable peptidesMartin B Ulmschneider, Jacques P F Doux, J Antoinette Killian, et al.Journal of Chemical Information and Modeling|September 4, 2025
Nanopolysaccharide Builder: A User-Friendly Tool for Atomistic Models of Polysaccharide-Based NanostructuresZhangmin Wan, Yan Yu, Gio Ferson M Bautista, et al.Biophysical Journal|December 4, 2012
Coupled flexibility change in cytochrome P450cam substrate binding determined by neutron scattering, NMR, and molecular dynamics simulationYinglong Miao, Zheng Yi, Carey Cantrell, et al.Journal of Chemical Information and Modeling|November 12, 2013
Impact of resistance mutations on inhibitor binding to HIV-1 integraseQi Chen, John K Buolamwini, Jeremy C Smith, et al.Pageof 35