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Parameters for DHI eumelanin from the paper
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).
Web: https://doi.org/10.1021/acs.jpcb.1c07884Please see the paper for the details of the minimization process.
- List of parameters (plain text). The coordinates (x, y and z) are given in nanometers.
- Corresponding .itp file (for Gromacs)
- Corresponding .gro file (for Gromacs)
- Figure showing the atom numbering
The article:
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).
Web: https://doi.org/10.3390/molecules27238417.
- itp file for charged DHICA (for Gromacs)
- Corresponding .gro file (for Gromacs)
- itp file for charged DHICA (for Gromacs)
- Corresponding .gro file (for Gromacs)
- Parameters from the manuscript
A Computational Investigation of Eumelanin-Drug Binding in Aqueous Solutions, Sepideh Soltani, Anupom Roy, Arto Urtti, and Mikko Karttunen
Abbrevations:
- OTX - Chloroquine
- LFX - Levofloxacin
- TIM- Timolol
- MTX - Methotrexate
- DIC - Diclofenac