Difference between revisions of "2025 DOCK tutorial 2 with PDBID 1XMU"
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== Structure Preparation == | == 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. | ||
== Sphere Generation == | == Sphere Generation == | ||
Revision as of 22:21, 2 March 2025
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.
