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Molecular-dynamics simulation methods for macromolecular crystallography.
Wych DC, Aoto PC, Vu L, Wolff AM, Mobley DL, Fraser JS, Taylor SS, Wall ME. Wych DC, et al. Acta Crystallogr D Struct Biol. 2023 Jan 1;79(Pt 1):50-65. doi: 10.1107/S2059798322011871. Epub 2023 Jan 1. Acta Crystallogr D Struct Biol. 2023. PMID: 36601807 Free PMC article.
An overview of the SAMPL8 host-guest binding challenge.
Amezcua M, Setiadi J, Ge Y, Mobley DL. Amezcua M, et al. J Comput Aided Mol Des. 2022 Oct;36(10):707-734. doi: 10.1007/s10822-022-00462-5. Epub 2022 Oct 14. J Comput Aided Mol Des. 2022. PMID: 36229622 Free PMC article.
SAMPL7 physical property prediction from EC-RISM theory.
Tielker N, Güssregen S, Kast SM. Tielker N, et al. J Comput Aided Mol Des. 2021 Aug;35(8):933-941. doi: 10.1007/s10822-021-00410-9. Epub 2021 Jul 19. J Comput Aided Mol Des. 2021. PMID: 34278539 Free PMC article.
63 results