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Permutationally Invariant Networks for Enhanced Sampling (PINES): Discovery of Multimolecular and Solvent-Inclusive Collective Variables.
J Chem Theory Comput. 2024 Jan 9;20(1):178-198. doi: 10.1021/acs.jctc.3c00923. Epub 2023 Dec 27.
J Chem Theory Comput. 2024.
PMID: 38150421
Computationally Guided Tuning of Peptide-Conjugated Perylene Diimide Self-Assembly.
Panda SS, Shmilovich K, Herringer NSM, Marin N, Ferguson AL, Tovar JD.
Panda SS, et al. Among authors: herringer nsm.
Langmuir. 2021 Jul 20;37(28):8594-8606. doi: 10.1021/acs.langmuir.1c01213. Epub 2021 Jul 2.
Langmuir. 2021.
PMID: 34213333
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