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Journal of Chemical Information and Modeling|February 22, 2022
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug DesignVytautas Gapsys, David F Hahn, Gary Tresadern, et al.Communications Chemistry|April 27, 2023
Automated relative binding free energy calculations from SMILES to ΔΔGJ Harry Moore, Christian Margreitter, Jon Paul Janet, et al.Biochimica Et Biophysica Acta|February 14, 2016
Insights into the function of ion channels by computational electrophysiology simulationsCarsten Kutzner, David A Köpfer, Jan-Philipp Machtens, et al.Journal of Chemical Information and Modeling|March 30, 2022
GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug DesignCarsten Kutzner, Christian Kniep, Austin Cherian, et al.Journal of Molecular Biology|March 30, 2006
Alternate structural conformations of Streptococcus pneumoniae hyaluronan lyase: insights into enzyme flexibility and underlying molecular mechanism of actionDaniel J Rigden, James E Littlejohn, Harshad V Joshi, et al.Science (New York, N.Y.)|October 18, 2014
Ion permeation in K⁺ channels occurs by direct Coulomb knock-onDavid A Köpfer, Chen Song, Tim Gruene, et al.Glia|April 26, 2013
Phosphorylation of rat aquaporin-4 at Ser(111) is not required for channel gatingMette Assentoft, Shreyas Kaptan, Robert A Fenton, et al.The Journal of Biological Chemistry|July 21, 2016
Aquaporin 4 as a NH3 ChannelMette Assentoft, Shreyas Kaptan, Hans-Peter Schneider, et al.Molecular Membrane Biology|March 2, 2013
The identification of novel, high affinity AQP9 inhibitors in an intracellular binding siteSören J Wacker, Camilo Aponte-Santamaría, Per Kjellbom, et al.Communications Chemistry|January 25, 2023
Accurate absolute free energies for ligand-protein binding based on non-equilibrium approachesVytautas Gapsys, Ahmet Yildirim, Matteo Aldeghi, et al.Pageof 28