DOI: 10.1039/d6ra04565k ISSN: 2046-2069
Structural modifications of abietic acid and a computational protocol to predict their compatibility in different environments
Jéssica Macedo, Pedro Miranda, Américo Alves, Cláudia Alves, Nuno Alves, Dina Farinha, Susana M. M. Lopes, Catarina Gonçalves, Anna B. Brito, Vera A. Gamboa, Nelson A. M. Pereira, A. J. Lopes Jesus, Bernardo A. Nogueira, Licínia L. G. Justino, Cláudio M. Nunes, Dina Murtinho, Marta Pineiro, A. Mendes Ferreira, Rui Fausto, Teresa M. V. D. Pinho e MeloA computational framework predicts how abietic acid modifications influence polarity and compatibility, capturing subtle conformational effects such as pseudo‑amphiphilicity in long‑chain esters. Copilot assisted in creating the graphical abstract.