Origins of curvature in <i>meso</i>-tetra(4-sulfonatophenyl) porphine aggregation: molecular dynamics and electronic spectroscopy
We extended GAFF parameters for porphyrin macrocycles and obtained TPPS 4 tetramers trajectories, which shows the emergence of global tetramer structure curling.
Authors
- Vytautas Bubilaitis (ORCID: https://orcid.org/0000-0001-6599-6556)
- Darius Abramavičius (ORCID: https://orcid.org/0000-0003-0087-9791)
- Lorenzo Cupellini (ORCID: https://orcid.org/0000-0003-0848-2908)
- Laura Baliulytė (ORCID: https://orcid.org/0000-0001-8714-0345)
- Mindaugas Mačernis (ORCID: https://orcid.org/0000-0003-1343-8880)
- Eimantas Urniezius
Institutions
- University of Pisa (IT)
- Vilnius University (LT)
Publication Details
- Journal
- Molecular Systems Design & Engineering
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5me00010f
- Primary Topic
- Porphyrin and Phthalocyanine Chemistry
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Lietuvos Mokslo Taryba
- Horizon 2020 Framework Programme