Molecular Operating Environment

Molecular Operating Environment (MOE) is a drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology development, in one package.

[3] Founded in 1994[4] and based in Montreal, Quebec, Canada, this private company is dedicated to developing computation software that will challenge, revolutionize, and aid in the scientific methodology.

[5] Molecular modeling and simulations is a process often used in computational chemistry, but there is wide application for researchers in a variety of fields.

Often times, proteins are studied using this technique, because data from molecular docking allows scientists to predict if a ligand will bind to a specific molecule and if so, how strongly.

In this program, proteins can be visualized and certain parts of the molecule can be isolated in order to obtain more precise data for a region of interest.

After specifying the cavity, molecular docking settings are configured and the program is run in order to determine the binding energy of the complex.

[18] Molecular dynamics can evaluate the movement of water, ions, small and macromolecules, or even complex systems which is extremally useful for reproducing the behavior of chemical and biological environments.

Drug discovery is a process that involves the use of computational, experimental, and clinical studies in order to design new therapeutics.

For example, molecular dynamics is often used throughout drug discovery in order to identify structural cavities that are important for determining binding affinity.

[19] This data is then compiled and analyzed to determine if certain therapeutics should be synthesized and tested clinically, or if further optimization is required for the design of new medicines that are more effective.

It was found that although these chemicals are designed to kill target pests, its effects can often harm other organisms, humans included.

[25] Furthermore, neonicotinoids is another type of pesticide that recently gained popularity due to its effectiveness at targeting aphids and other pests that hinder agriculture production.

[26] Although there are not many human health concerns associated with neonicotinoids (which is another reason for its popularity), the increasing use of this pesticide has been linked to Colony Collapse Disorder (CCD), or the rapid disappearance of adult bees.

Example of a molecule imported and visualized in a software used for molecule modeling and simulations.
Visual representation of molecular docking taking place. A ligand and a receptor or docked in order to determine if the new complex formed is energetically favorable.
Molecular dynamics simulation of a single atom into a crystal lattice.
Graphic depicting the process of drug discovery. "Lead compounds and SAR" and "Structural Characterization of Protein-Ligand Complex" is data obtained as a result of computational chemistry methods.
Process of protein folding beginning from the amino acid sequence (polypeptide chain).