How to Dock Metal Complexes Using MOE, Gaussian & Mercury | Step-by-Step Tutorial скачать в хорошем качестве

How to Dock Metal Complexes Using MOE, Gaussian & Mercury | Step-by-Step Tutorial

Unlock the full workflow for docking metal complexes obtained from experimental crystal structures! In this step-by-step tutorial, you’ll learn how to download CIF files from databases such as the Cambridge Crystallographic Data Centre (CCDC), visualize and correct them in Mercury, optimize geometries using Gaussian, and prepare docking-ready structures in MOE. This guide is perfect for students, researchers, and computational chemists working with transition-metal complexes and structure-based drug design. 🔍 What You’ll Learn How to download crystal structures (CIF files) from the CCDC How to fix and assign correct aromaticity and bonding using Mercury How to optimize and minimize metal complexes in Gaussian How to prepare the final ligand for docking using MOE Tips for handling CIF, MOL2, and SDF formats efficiently ⚙️ Software Used Mercury (for structure visualization and editing) Gaussian / GaussView (for geometry optimization) MOE (for docking and preparation) 📂 Ideal For 1. Computational chemists 2. Inorganic and medicinal chemists 3. Students learning molecular docking of metal complexes 4. Researchers preparing CCDC-derived ligands for docking studies 🧪 Keywords metal complex docking, CCDC CIF file, Gaussian optimization, MOE docking tutorial, Mercury CCDC, molecular docking workflow, metal coordination complexes, CIF to MOL2 conversion, computational chemistry tutorial 📺 Subscribe for More If you find this helpful, subscribe for more videos on molecular modeling and computational chemistry tutorials.