Peptide Modeling in MolSoft ICM-Pro Interactive Ligand Editor

Описание: For more information about the software go to www.molsoft.com or email [email protected]
In this tutorial, we dive into the advanced Peptide Modeling capabilities within MolSoft ICM-Pro. Learn how to prepare, edit, and optimize peptides using specialized sequence-level tools and continuous chain handling.

What You’ll Learn

Initial Setup: How to merge peptides into a single molecule and convert them to ICM format.

1:30 Peptide Mode: Enabling the "peptide mode" in the Ligand Editor to ensure continuous chain handling and correct backbone geometry.

2:15 Editing Tools: Step-by-step residue operations including inserting, deleting, replacing, and adding Acetyl/NH₂ caps.

4:00 Refinement & Minimization:
Using "Relax" to fix covalent geometry.
Utilizing "Reinforce Helix" to tighten helical regions.
Optimizing sidechains and minimizing torsions.

6:30 Peptide Stapling: How to use the staple library (hydrocarbon and specialty chemistries) to create covalent links at I+4 or I+7 positions.

Scoring & Evaluation: Monitoring RTCNN scores and LigStrain to evaluate the quality of your models.

Software & Data

Software: MolSoft ICM-Pro-Interactive Ligand Editor.

Example PDB: 7UWI (Beta-Catenin in complex with a Helicon Peptide).ou the steps