2025 DOCK tutorial 2 with PDBID 1XMU
From Rizzo_Lab
Contents
Introduction
Structure Preparation
The objectives of this section are:
1. Structural Evaluation
a. Identify any missing loops in the protein structure. b. Assess metal coordination atoms for key interactions with the protein.
2. Protein Receptor Preparation
a. Add hydrogen atoms. b. Assign appropriate charges.
3. Ligand Preparation
a. Add hydrogen atoms. b. Assign appropriate charges.
