I have some questions to ask for clarification on my CYP3A4 MD modelling which has 2 Ligands (Z9Z and HEM) compared to HSP90 which has only one in the Template I am using.
Using both ligands amd only HEM for hydrated Ligands it gave me errors but when I use Z9Z to get my Hydrated Ligand no error was seen.
Is it right way to go using one Ligand to generate the Hydrated Ligand?
Thanks
The error was seen at the merge topologies after the hydrated ligand gotten when I uses HEM or HEATM as match to get my Ligands PDB but do not encounter such error at Merge Topology when I use only Z9Z ligand to be use for my Ligand PDB.
On performing modelling on the two ligands I can"t say based on the fact that this is a new area to me but I think should be on the two but I need your opinion on this has an expert.
Regarding the ligands: it depends what exactly you are aiming to study about this protein. However, I think the heme group should definitely be modelled.
Unfortunately I cannot see the datasets - you need to make sure to tick ‘Also make all objects within the History accessible.’ when you share the history.
Hi Samuel, the last screenshot looks correct to me. I can now see your Hsp90 history, but not the CYP one - I’m not sure why that is.
It looks like you are using old versions of the tools, can you use more recent ones at this link: https://usegalaxy.eu/?tool_id=gmx_sim? 2020.2+galaxy0 is the most recent version, which is also the one used in the Hsp90 tutorial.