CM211IA Unit 5 Molecular Topology Matrix Representation Part 2/4

Описание: Molecular Topology | Topological Matrix Representation | Vertex Adjacency | Edge Adjacency | Distance Matrix

In this recorded lecture, I explain the fundamentals of Molecular Topology, an important concept in computational chemistry and molecular modelling used to mathematically represent molecular structures. The lecture focuses on topological matrix representations, which allow complex molecules to be analyzed using graph theory–based approaches.

The session clearly discusses the three most important matrices used in molecular topology:

Vertex adjacency matrix – representation of atom–atom connectivity

Edge adjacency matrix – relationship between chemical bonds

Distance matrix – shortest path distances between atoms in a molecule

These representations are widely applied in QSAR/QSPR studies, cheminformatics, drug design, and materials modelling, as they enable quantitative structure–property and structure–activity relationships.

📌 Topics Covered:

Introduction to Molecular Topology

Molecular Graphs and Connectivity

Vertex Adjacency Matrix

Edge Adjacency Matrix

Distance Matrix Representation

Importance of Topological Descriptors in Molecular Modelling

🎯 Target Audience:

Undergraduate and postgraduate students

Engineering Chemistry & Materials Science students

Beginners in computational chemistry and cheminformatics

🔍 Keywords:

Molecular Topology, Topological Matrix, Vertex Adjacency Matrix, Edge Adjacency Matrix, Distance Matrix, Molecular Graph Theory, Computational Chemistry, QSAR, QSPR, Cheminformatics, Molecular Modelling Lecture