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update prepare_peptide_ligand linke
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rwxayheee committed Oct 30, 2023
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6 changes: 4 additions & 2 deletions _posts/2023-10-27-Peptide-Docking-with-ADCP.md
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Expand Up @@ -34,7 +34,7 @@ To reproduce the presented work, you must have the software dependencies:
* [Step 3: Local Optimization with Vina](#step-3-local-optimization-with-vina)
+ [Rigid Receptor Local Optimization](#rigid-receptor-local-optimization)
+ [Compare with Docking in Vina](#compare-with-docking-in-vina)
+ [Flexible Receptor Local Optimization]
+ [Flexible Receptor Local Optimization](#flexible-receptor-local-optimization)

## Step 1: Docking Calculation with ADCP

Expand Down Expand Up @@ -305,7 +305,7 @@ mk_prepare_receptor.py \

`mk_prepare_receptor.py` does not tolerate missing and/or incomplete capping groups, so it won't work for `complex_1H_rec.pdb`.

The peptide ligand preparation can be done from a PDB file, using [`prepare_peptide_ligand.py])(https://github.com/rwxayheee/prepare_peptide_ligand/blob/main/prepare_peptide_ligand.py) I propose to prepare peptide ligand PDBQT file from a PDB file -
The peptide ligand preparation can be done from a PDB file, using [prepare_peptide_ligand.py])(https://github.com/rwxayheee/prepare_peptide_ligand/blob/main/prepare_peptide_ligand.py) I propose to prepare peptide ligand PDBQT file from a PDB file -

```python
from prepare_peptide_ligand import *
Expand Down Expand Up @@ -419,3 +419,5 @@ While Vina's output mode#1 (purple) adopts a very interesting conformation, with

![adcp-vina-overlay](/assets/img/adcp-vina-overlay.jpg)

### Flexible Receptor Local Optimization

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