Why is Molecular Modeling Important?

By the time many of today's students enter the workforce, career opportunities will have radically changed. Most if not all of the 100,000 genes in the Human Genome will have been sequenced. Using molecular modeling scientists will be better able to design new and more potent drugs against diseases such as Cancer, AIDS, and Arthritis.

Molecular modeling not only has the potential to bring new drugs to the market, but a vast array of new materials. The discovery of fullerenes, and superconducting cuprates (as well as other complex inorganic compounds), are expected to produce new materials in the optics, ceramic, semiconductor and biomaterials markets.

In addition, recent structural determination of vital photosynthetic proteins will lead the way to artificial photosynthesis.

OMICRON VARIANT SHOWN USING JSMOL --Understanding the molecular structure of the Coronavirus allows scientists to determine

PDB:7v7f-->mutated RBD to Omicron B.1.1.529- RBD(15 amino acids)= G339D, S371L, S373P, S375F, K417N, N440K, G446S, S477N, T478K, E484A, Q493R, G496S, Q498R, N501Y, Y505H

Omicron’s molecular structure could help explain its global takeover

-------------->spin on -------->- spin off
->zoom in to E484A -------->- zoom out
To Rotate the Molecule--->Left Click and Drag
To Zoom-->>Left Click + hold Shift button and Drag Vertically
To see amino acid and atom number hold cursor over atom
Jmol Menu --->>Right-Click

Drug Design

Docking

Molecular docking is one of the most frequently used methods in structure-based drug design, due to its ability to predict the binding-conformation of small molecule ligands to the appropriate target binding site.

Example:

Crixivan (molecule - carbon shown in grey-oxygen-red) is a prescription medicine used to treat the symptoms of HIV Infection. Shown is crixivan bound to the protease enzyme active site. See: How do drugs work