Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge. - Ariën S. Rustenburg; Justin Dancer; Baiwei Lin; Jianwen A. Feng; Daniel F. Ortwine; David L. Mobley; John D. Chodera (J. Comput. Aided Mol. Des., 2016)

eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations. - Luigi Capoferri; Marc van Dijk; Ariën S. Rustenburg; Tsjerk A. Wassenaar; Derk P. Kooi; Eko Aditya Rifai; Nico P. E. Vermeulen; Daan P. Geerke (J. Cheminformatics, 2017)

pK a measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments. - Mehtap Isik; Dorothy Levorse; Ariën S. Rustenburg; Ikenna E. Ndukwe; Heather Wang; Xiao Wang; Mikhail Y. Reibarkh; Gary E. Martin; Alexey A. Makarov; David L. Mobley; Timothy Rhodes; John D. Chodera (J. Comput. Aided Mol. Des., 2018)

Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states. - Marilyn R. Gunner; Taichi Murakami; Ariën S. Rustenburg; Mehtap Isik; John D. Chodera (J. Comput. Aided Mol. Des., 2020)

Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions. - Mehtap Isik; Ariën S. Rustenburg; Andrea Rizzi; Marilyn R. Gunner; David L. Mobley; John D. Chodera (J. Comput. Aided Mol. Des., 2021)