DFT

QM Cluster Models vs QM/MM for Enzyme Active Sites: What Each One Actually Models

A cluster model deletes the protein outside the active-site fragment. QM/MM keeps that protein and couples it to the quantum region. The methods sentence has to say which calculation was run.

Oct 23, 2026

What Can ORCA Tell Us About a Drug Molecule? A Practical Quantum Chemistry Guide

ORCA reports the electrons of a ligand. This note maps each common calculation onto the question it can answer, and onto the binding claim it cannot carry.

Jul 7, 2026

Validating Molecular Docking Poses with DFT: A Quick Guide

Learn how to use Density Functional Theory (DFT) to validate docking poses, estimate strain energies, and gain quantum insights into ligand binding.

Oct 27, 2023