Ian M. Kenney

MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations

Richard Gowers, Max Linke, Jonathan Barnoud et al. · Proceedings of the Python in Science Conferences · 2016 · 2K citations · Full text

Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field

Ian M. Kenney, Oliver Beckstein, Bogdan I. Iorga · Journal of Computer-Aided Molecular Design · 2016 · 28 citations · Full text

Engineering, Molecular Property, Opls-aa Force Field +9

Crystal structure of the Na+/H+ antiporter NhaA at active pH reveals the mechanistic basis for pH sensing

Iven Winkelmann, Povilas Uzdavinys, Ian M. Kenney et al. · Nature Communications · 2022 · 27 citations · Full text

SAMPL6: calculation of macroscopic pKa values from ab initio quantum mechanical free energies

Edithe Selwa, Ian M. Kenney, Oliver Beckstein et al. · Journal of Computer-Aided Molecular Design · 2018 · 26 citations · Full text

Quantum Science, Engineering, Physics +9

alchemlyb: the simple alchemistry library

Zhiyi Wu, David Dotson, Irfan Alibay et al. · The Journal of Open Source Software · 2024 · 23 citations · Full text