A paper on improving docking scoring functions using probe-atom distributions obtained from mixed-solvent molecular dynamics (MSMD) simulations has been published in the open-access journal J. Chem. Inf. Model.
Our lab's Masatake Sugita joined as a co-author on a study of N-alkyl peptide membrane permeability led by the Sando Laboratory at The University of Tokyo. The paper has been published in the open-access journal Angewandte Chemie International Edition.
A paper on predicting cyclic peptide membrane permeability by combining descriptors from molecular dynamics simulations and chemical structures has been published in ACS Omega.