Potential energy surfaces (PES) play a critical role in understanding molecular stability, transition states, and reaction pathways. This article explores how PES is constructed through the Born-Oppenheimer approximation, examines its structural features, gradient and force calculations, spectroscopic interpretations, and reaction energy profiles.

This tutorial covers the basic principles of the homology modeling method used to predict the three-dimensional structures of proteins and the implementation steps via the SWISS-MODEL tool. The workflow offered by SWISS-MODEL is explained in five basic steps, from entering the target protein sequence to selecting appropriate templates, from building the model to quality assessment.

AlphaFold2 represents a groundbreaking advancement in protein structure prediction, considered one of artificial intelligence's (AI) most...

Classical Atomic Theory The concept of the atom was first developed by ancient Greek philosophers. It is believed that Leucippus was the...

Avogadro is an advanced molecule editing and visualization tool developed for use in fields such as computational chemistry, molecular...