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rwxayheee committed Nov 11, 2023
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2 changes: 1 addition & 1 deletion _posts/2023-10-27-Peptide-Docking-with-ADCP.md
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Expand Up @@ -48,7 +48,7 @@ Following the steps in the [ADCP documentation](https://ccsb.scripps.edu/adcp/tu
reduce 2xpp_iws1.pdb > 2xpp_recH.pdb;
```

It should be noted that reduce will not protonate any of the imidazole nitrogens on HIS sidechains, unless with option `-NOFLILP` (or `-HIS` or `-BUILD`).
It should be noted that reduce will not protonate any of the imidazole nitrogens on HIS sidechains, unless with option `-NOFLIP` (or `-HIS` or `-BUILD`).

```s
reduce 2xpp_FFEIF.pdb > 2xpp_pepH.pdb;
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14 changes: 9 additions & 5 deletions _posts/2023-11-8-Peptide-Docking-with-ADCP-2.md
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Expand Up @@ -11,20 +11,24 @@ image: coming-soon.jpg

This post is based on some basic knowledge and familarity with **peptide docking** using [Autodock CrankPep (ADCP)](https://ccsb.scripps.edu/adcp), as described in the [previous post](https://rwxayheee.github.io/Peptide-Docking-with-ADCP).

The intent of the post is to introduce *to our lab members* the new features in ADCP v1.1, including the most useful **OpenMM minimization** and the incorporation of nonstandard residues, followed by some additional steps that might benefit our own work such as **parsing and exporting the output to RDKit** for post-processing, and finally **to Amber for the MM/GBSA calculation**.
The intent of the post is to introduce to our lab members the new features in ADCP v1.1, including the most useful **OpenMM minimization** and the incorporation of D-amino acids, followed by some additional steps that might benefit our own work such as **parsing and exporting the output to RDKit** for post-processing, and finally **to Amber for the MM/GBSA calculation**.

# Overview

This post includes our own examples of docking calculations for standard AA peptides, cyclic peptides and peptides with D-amino acids which have better support in ADCP v 1.1. The post-processing in AutoDock Vina, which we used for ADCP v1.0, is compared with the new post-processing protocol in this post using the OpenMM funtionalities that were embedded in ADCP v1.1. Lastly, because the minimization is performed in-vacuo, we want to recalculate the binding energy and free energy in Amber using an implicit solvation model.
This post includes our own examples of docking calculations for standard amino acid (AA) peptides, cyclic peptides and peptides with D-amino acids which have better support in ADCP v1.1. The post-processing in AutoDock Vina, which we used for ADCP v1.0, is compared with the new post-processing protocol in this post using the OpenMM funtionalities that were embedded in ADCP v1.1. Lastly, because the minimization is performed *in vacuo*, we want to recalculate the binding energy and free energy in Amber using an implicit solvation model.

# Table of Contents

* [Example 1-1: Docking a Standard AA, 5-mer Peptide and Using OpenMM for Minimization]
* [Example 1-1: Docking a Standard AA, 5-mer Peptide and Using OpenMM for Minimization](#example-1-1-docking-a-standard-aa-5-mer-peptide-and-using-openmm-for-minimization)
* [Example 1-2: Exporting Parameters and Coordinates from OpenMM into Amber for MM/GBSA Calculation]

* [Example 2-1: Docking a Standard AA, 5-mer Peptide and Using Vina for Local Optimization]
* [Example 2-2: Exporting Molecules from RDKit into Amber for MM/GBSA Calculation]

* [Example 3: Docking a cyclice peptide containing a Disulfide Bond and Pose Selection]
* [Example 3: Docking a Cyclice Peptide Containing a Disulfide Bond and Pose Selection]

* [Example 4: Docking a peptide containing D-amino acids and Backbone Dihedral Validation]
* [Example 4: Docking a Peptide Containing D-Amino Acids and Backbone Dihedral Validation]

## Example 1-1: Docking a Standard AA, 5-mer Peptide and Using OpenMM for Minimization

The preparation steps for the docking calculation can be performed the same way as described in section [Structure and Target Preparation](https://rwxayheee.github.io/Peptide-Docking-with-ADCP#structure-and-target-preparation) in the previous post.

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