PMDA - Parallel Molecular Dynamics Analysis. - Shujie Fan; Max Linke; Ioannis Paraskevakos; Richard J. Gowers; Michael Gecht; Oliver Beckstein (SciPy, 2019)

Prediction of octanol-water partition coefficients for the SAMPL6-log P molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields. - Shujie Fan; Bogdan I. Iorga; Oliver Beckstein (J. Comput. Aided Mol. Des., 2020)

Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules. - Shujie Fan; Hristo Nedev; Ranjit Vijayan; Bogdan I. Iorga; Oliver Beckstein (J. Comput. Aided Mol. Des., 2021)

alchemlyb. - David L. Dotson; Ian M. Kenney; Oliver Beckstein; Shuai Liu; Travis Jensen; Bryce K. Allen; Dominik Wille; Victoria T. Lim; Hyungro Lee; Mohammad Soroush Barhaghi; Zhiyi Wu; Wei-Tse Hsu; et al. (Zenodo, 2024)

alchemlyb: the simple alchemistry library. - David L. Dotson; Ian M. Kenney; Oliver Beckstein; Shuai Liu; Travis Jensen; Bryce K. Allen; Dominik Wille; Victoria T. Lim; Hyungro Lee; Mohammad Soroush Barhaghi; Zhiyi Wu; Wei-Tse Hsu; et al. (Zenodo, 2024)

alchemlyb: the simple alchemistry library. - David L. Dotson; Ian M. Kenney; Oliver Beckstein; Shuai Liu; Travis Jensen; Bryce K. Allen; Dominik Wille; Victoria T. Lim; Hyungro Lee; Mohammad Soroush Barhaghi; Zhiyi Wu; Wei-Tse Hsu; et al. (Zenodo, 2024)