Category: Molecular Modelling Online Certification Course

Molecular Modeling

3D structures are always fun right? How interesting would it be to view the smallest of small molecules in three dimensions (3D) with great detail? Sounds exciting for sure!

The field of molecular modeling is quite an exciting field as it involves a collection of computer-based techniques for representing, deriving, and manipulating the reactions and structures of molecules.

Molecular modeling is also referred to as ‘molecular visualizations’, ‘computational chemistry’, or ‘computational quantum chemistry’ depending on the context.

Molecular modeling can be considered the favorite computer game of scientists! 

The structure and behavior of molecules ranging from large biological molecules and material assemblies to small chemical systems can be mimicked and studied using the theoretical methods and computational techniques in molecular modeling. To study various molecular systems, molecular modeling methods are used in the fields of computational biology, computational chemistry, drug design, and materials science. Molecular systems at the atomistic level description can be obtained through molecular modeling methods.

Applications & Uses In Different Fields

Molecular modeling applications use falls into two broad categories:

1. Interactive visualization – involving the graphic representation of a structure.
2. Computational analyses – biophysical features of the molecule and established mathematical concepts that describe those features.

The most prominent uses of modern molecular modeling applications are structure analysis, homology modeling, and docking.

Molecular modeling methods are now used routinely to investigate the dynamics, structure, thermodynamics, and surface properties of polymeric, biological, and inorganic systems. The types of biological activity that have been investigated using molecular modeling include protein stability, enzyme catalysis, protein folding, molecular recognition of membrane complexes, DNA, and proteins, and conformational changes associated with biomolecular function.

Computational strategies or molecular modeling methods can be utilized to accelerate the drug discovery process for getting new drug molecules. Pharmaceutical companies and Research Organizations involved in drug discovery have adopted computational methodology at several stages of the design process. Several computational methods complement each other and maybe merged to assist rationalize the drug discovery method. The ultimate challenge in drug styling is to predict and explain the activities of new drug molecules.

Some examples of molecular modeling used are as follows:

Designing Drugs for the Future:

Using molecular modeling scientists will be better able to design new and more potent drugs against diseases such as cancer, AIDS, and Arthritis.

The 3D structure of a protein drug target. Using the crystallographic structure of a protein, Syrrx (a drug design company) used computational methods to design a small molecule drug (shown in green) that can inhibit the disease-causing activity of the protein.

Designing New Materials:

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, nanotubes, and superconducting cuprates (as well as other complex inorganic compounds), are expected to produce new materials in the optics, ceramic, semiconductor, and biomaterials markets.

Molecular modeling is used in drug development, drug design, and drug discovery. Some of the advanced methods of molecular modeling include quantitative structure-activity relationship analyses (QSAR); the application of computer-aided drug design (CADD); in silico prediction of ADME properties; and modeling of proteins and biomolecular targets.

Softwares Used In Molecular Modeling

Computer programs that are predominantly used are:

• Discovery Studio (DS) Visualizer
• Avogadro
• Chime
• RasMol
• Swiss-PdbViewer
• ArgusLab
• Mage
• JME Molecular Editor
• Chemis3D
• TINKER
• YASARA
• Jmol / Jsmol
• QSAR
• CoMFA
• GRIND
• CoMSIA
• Autodock

More Softwares Has Been Discussed in detail in the upcoming lectures.

Many Foreign universities like the  Kingston University, University of Roehampton, University of Southampton, Queen Mary University of London, are on the lookout for suitable candidates who can join them as Ph.D. scholars in the domain of Computational Biophysics and Bioinformatics.

Eligibility :

• Research enthusiasts, Industry and Teaching professionals, all Life Science graduates, postgraduates.
• Anyone with a basic level of knowledge about various concepts involved in life science.

Job Opportunities:

• Data Scientists in Molecular Modeling
• Assay Development Scientist
• Bioinformaticist
• Software Validation Specialist
• Medical Illustrator & Multimedia Designer
• Computational Biologist
• Computational Biophysicists
• Computational Chemist
• Molecular Technologist
• Research/Advanced Scientist
• Professorship
• Project Assistant
• Research Associate
• Research Technician
• Business Development Executive

Future Aspects

We have witnessed the development of telephones, electricity, motor vehicles, aviation, and computing in the 20th century, and now, significant progress in various technologies such as alternative energy, rational drug design, genomics, and molecular computing will be witnessed in the 21st century. All of these technologies have one common feature – all be possible because of a greater understanding of The World of Molecules. Thus, it is evident that the study of molecules is definitely the need of the hour as understanding the basic structures leads to exceptional advances in technology.

Molecular modeling is the science which represents molecular structures numerically and simulates their behavior with the equations of classical and quantum physics. It encompasses all theoretical methods and computational techniques used to mimic and study the structure and behavior of molecules, ranging from small chemical systems to large biological molecules and material assemblies. With the help of computer programs, polymer scientists could directly produce and get hold of molecular data including electronic properties, energies, geometries, bulk properties, and spectroscopic properties.

Molecular modeling has turned into an essential and valuable tool to medicinal chemists in the drug designing process. It describes the production, man-oeuvre, or depiction of three-dimensional structures of molecules as well as its yoked Physico-chemical properties. It comprises a range of computerized techniques that are based on methods of theoretical chemistry and experimental data required for the prediction of biological and molecular properties. Molecular modeling is a proficient way to study protein-protein interactions. It provides detailed information about how protein residues interact with each other at the atomic level.

Molecular modeling is a myriad of subjects, thereby ranging from the achievement and subsequent presentation of molecular coordinates to highly accurate numerical simulation by the use of theoretically derived functions. On the basis of the context and the precision, the subject itself is often referred to as “molecular visualization”, “molecular graphics”, “computational chemistry”, “computational quantum chemistry” or “theoretical chemistry”. A related area known as “molecular simulation” relates to the use of molecular modeling techniques to describing and understanding the statistical behavior and properties of collections of molecules on a “macroscopic” scale.

Benefits of Attending the course :

• Course content Meets the industry standard
• Attend online anywhere anytime
• Interactive sessions with on spot doubt clearance
• Timings are suitable as per the students and working professionals
• A hard copy of Certificates will be provided on course completion that adds weightage to your profile.

Eligibility :

• All Life Science graduates, postgraduates, teaching, and industry professionals along with research enthusiasts can apply.
• A basic level of knowledge about various concepts involved in life science is required.
• Good internet speed and a laptop is required for live streaming