Polydopamine and eumelanin molecular structures investigated with ab initio calculations
A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eume...
| Main Authors: | , , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
Royal Society of Chemistry,
2017-06-23T18:42:30Z.
|
| Subjects: | |
| Online Access: | Get fulltext |