Computational chemistry is a branch of chemistry that employs computer simulations to assist in solving chemical problems. It leverages methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids.

• Drug discovery and development
• Materials science and engineering
• Environmental chemistry and remediation
• Energy applications
• Molecular simulations and modeling

Using computational chemistry to simulate the behavior of a new drug candidate in a virtual experiment can save time and resources compared to conducting the experiment in the laboratory. This allows researchers to test different scenarios and conditions without the need for expensive and time-consuming lab experiments.

• Current state of data in your organization