CHM 825 LECTURE NOTE

Computational Chemistry

The application of chemical, mathematical, and computing skills to solve chemical problems on a computer.

Molecular Modelling

A technique in computational chemistry used to calculate molecular geometry, energy, and various physical properties.

Density Functional Theory (DFT)

A quantum mechanical method for investigating the electronic structure of many-body systems.

Ab Initio Methods

Quantum mechanical calculations that are derived directly from theoretical principles without experimental data.

Cheminformatics

The use of informatics methods to solve chemical problems, including the management and analysis of chemical information.

High Throughput Screening (HTS)

A method used in drug discovery to quickly conduct millions of chemical, genetic, or pharmacological tests.

Born-Oppenheimer Approximation

An approximation that separates the motion of electrons and nuclei due to their mass difference.

Hartree-Fock Approximation

An ab initio method that uses the central field approximation to account for electron-electron repulsion.

Self-Consistent Field Procedure (SCF)

An iterative method used in Hartree-Fock calculations to converge to stable orbital coefficients and energies.

Molecular Docking

A computational method used to predict how a small molecule, such as a drug, interacts with a target protein.

Spin Contamination

An error introduced in calculations when separated spin orbital functions are used for paired electrons.

Machine Learning in Molecular Modelling

The application of machine learning techniques to predict properties and behaviors of molecular systems.

Quantum Mechanics

The branch of physics that describes the behavior of matter and light on atomic and subatomic scales.

Electronic Structure Methods

Methods in computational quantum chemistry that focus on solving equations derived from quantum mechanics to understand molecular systems.

Molecular Dynamics Simulation

A computational method used to simulate the physical movements of atoms and molecules over time.

Pharmacophore Modelling

A method that identifies the molecular features necessary for biological activity in drug discovery.

Numerical Methods

Mathematical techniques used to solve numeric problems and equations numerically rather than symbolically.

Computer-Aided Drug Design (CADD)

A field that combines various theoretical and applied techniques to expedite drug discovery processes.

Chemical Information

Data and insights derived from chemicals that can be analyzed and utilized in research and development.