FEP for Covalent Ligands

In this module, you can upload a receptor and serveral ligand files in mol2 format. Please also upload a mapping txt that specified the interested pairs for FEP. Please note that this module is suitable for the covalent bound ligands. Transition states for the formation of covalent bond will be located at high levels of quantum chemical theory to curate the perturbation energies.

Uploaded ligands

Upload PDB file

max. 10MB
user-manual

Choose file

Upload ligand mol2 file

Please ensure the file name is unique.
user-manual

Choose file

Upload perturb map txt file

Only one TXT file can be uploaded.
user-manual

Choose file

Input Res rank ID of covalent residue

Input atom name of omit atom

Advanced Options

Select charge type of ligands

CoreHopping

Removing residues by text or selection

MD run time

Force filed

Amber99sb-ildn

Lambda number

16
Submit
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