Create new project: provide structure - BioExcel Building Blocks Workflows

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

Protonation
state

Settings

Run
project

provide ligand

Please, select a single PDB file from your computer.

PDB File (max size 10MB)

Select file Change Remove

Upload a ligand either from their corresponding PDB ID or directly.

Select which kind of input do you want to use

Insert here the PDB ID

Select here the ligand associated to the PDB

Insert here the ligand ID

The ligand will be taken automatically from its corresponding structure according to the Protein Data Bank.

Perform a search on the Protein Data Bank.