Movies from simulations of eumelamin and different drug molecules

Movies from MD simulations of DHI and DHICA eumelanins with different drug molecules.

References:

• Free Energy and Stacking of Eumelanin Nanoaggregates. Soltani, Sepideh; Sowlati-Hashjin, Shahin; Tetsassi Feugmo, Conrard Giresse; Karttunen, Mikko. J. Phys. Chem. B 126, 1805–1818, (2022). DOI link: https://doi.org/10.1021/acs.jpcb.1c07884
• Structural Investigation of DHICA Eumelanin Using Density Functional Theory and Classical Molecular Dynamics Simulations. Soltani, Sepideh; Sowlati-Hashjin, Shahin; Tetsassi Feugmo, Conrard Giresse; Karttunen, Mikko. Molecules 27, 8417 (2022). DOI link:  https://doi.org/10.3390/molecules27238417
• Simulations parameters are available at https://github.com/SoftSimu/melanin