andrew0901

Sequentially dock two molecules vs multi-ligand docking

3

Hi, I want to dock a cofactor-substrate pair into several designed enzyme pocket (no metal). What I found was that the cofactor usually get a good pose while the substrate...

Finetune larger ESM3

1

Hi Evolutionaryscale team, I'd like to fine-tune larger version of ESM3, most possibly the medium one. It seems like the model accessed from Forge wouldn't allow that. I'm wondering if...

In halogen bonds, the halogen bond donor coordinate in the ligand is assigned to "protcoo" and the acceptor coordinate in the protein in assigned to "ligcoo" I ran PLIP analysis...