Create new project: provide structure - BioExcel Building Blocks Workflows

Warning!

Uploaded PDB must have the desired protonation state. The workflow is NOT adding hydrogen atoms.

Create project from small molecule

In this category users can custom, configure and execute the following workflows related with small molecule. Take into account that the availability of each project depends on the protonation state and the inputs and parameters provided:

GROMACS Ligand Parameterization GROMACS OPLS/AA Ligand Parameterization AMBER Ligand Parameterization CNS/XPLOR Ligand Parameterization

Provide
ligand

Settings

Run
project

provide ligand

Upload PDB file

Please, select a single PDB file from your computer.

PDB File (max size 10MB)

Select file Change Remove