Open Tangbbmc opened 8 months ago
The receptor contains a calcium ion located at its active center. I want to calculate the free energy of a ligand targeting the active center of receptor on the receptor. Can uni-GBSA perform this calculation? Thank you!
Uni-GBSA can not solve a receptor contians calcium ion, especially the calcium ion located at its active center.
how about sodium ions?
The receptor contains a calcium ion located at its active center. I want to calculate the free energy of a ligand targeting the active center of receptor on the receptor. Can uni-GBSA perform this calculation? Thank you!