Table 2. Summary of the Morphologies Obtained for the Different Peptides Studied and Their Comparison with the Experimentally Determined Onesa.
| MD predicted structure |
|||||
|---|---|---|---|---|---|
| peptide | experimental structure | v2.1 | v2.2 | v3 | v3opt |
| FF | tube, vesicle94 | tube, vesicle | solution | solution | tube, vesicle |
| FW | tube, aggregate95 | fiber, solid | solution | solution | tube, vesicleb |
| IF | fiber96 | fiber, solid | solution | solution | solution |
| WF | aggregate3 | hollow aggr. | some aggr. | solution | tube, vesicleb |
| WW | aggregate3 | fibrillar aggr. | some aggr. | solution | bilayer |
| DFF | aggregate67 | bilayer | some bilayer | solution | bilayer |
| FFD | fiber67 | bilayer/ribbon | bilayer | solution | bilayer/ribbon |
| FFF | solid69 | fiber, solid | fiber | vesicle, tube | solid |
| GGG | solution59 | some aggr. | - | solution | solution |
| GHK | solution67 | some aggr. | - | solution | solution |
| KFD | aggregate59 | fiber | fiber | solution | aggregate |
| KFF | fiber59 | fiber | aggregate | solution | fiber |
| KYF | fiber59 | fiber | fiber | solution | fiber, aggr.b |
| KYW | fiber59 | fiber | fiber | solution | fiber |
| KYY | fiber59 | fiber | - | solution | fiber, aggr. |
| PFF | crystals59 | solid | solid | solution | tube, vesicle |
a
The computational results matching (or compatible with) the experimental results are underlined.
b
This refers to the structure obtained with v3opt*.