Cosolvent molecular dynamics applied to DPP4, DPP8 and DPP9 : reproduction of important binding features and use in inhibitor design
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Journal of Chemical Information and Modeling - ISSN 1549-9596-64:71 (2024) p. 7650-7665
Pharmacological modulation of septins restores calcium homeostasis and is neuroprotective in models of Alzheimer's disease.
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Science - ISSN 1095-9203-384:6699 (2024) p. 1-13
Computational design of synthesizable molecules by imitating reference chemistry
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Antwerp, University of Antwerp, Faculty of Pharmaceutical, Biomedical and Veterinary Sciences, Department of Pharmaceutical Sciences, 2024,184 p.
Preventing lipophilic aggregation in cosolvent molecular dynamics simulations with hydrophobic probes using Plumed Automatic Restraining Tool (PART)
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Journal of Cheminformatics - ISSN 1758-2946-16:1 (2024) p. 1-11
Molecule auto-correction to facilitate molecular design
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Journal of computer-aided molecular design - ISSN 0920-654X-38:1 (2024) p. 1-18