Tecovirimat simulations connect solution associations with polymorph packing
Academic source · Crystal Growth & Design (ACS)
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Site published: 2026-11-03 · Updated: 2026-11-03
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What changed
Molecular dynamics simulations examined tecovirimat across solvent and concentration conditions. Molecular conformations changed relatively little, while intermolecular association patterns differed substantially between benzene and ethyl acetate. Those associations resembled packing motifs in known anhydrous polymorphs IV and VI. The study offers a mechanistic computational explanation; it does not establish prospective experimental prediction of polymorph outcomes.
Why it may matter
Solution-association analysis could help guide solvent selection, but prospective crystallization experiments are needed to test its predictive value for process development.
The interpretation above is analysis, not a conclusion attributed to the original source.
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