Computational Chemistry & Modelling Tools for Indian Researchers: A Beginner’s Guide

Computational Chemistry & Modelling Tools for Indian Researchers: A Beginner’s Guide

Computational chemistry is a branch of chemistry that helps to study the details of chemistry with the help of computers. The primary role is to assist in solving chemical problems by simulating and predicting molecular properties and reactions. This will enable faster prediction of results as well as accelerate the research process. This will be highly beneficial for researchers, reducing the cost of experimental methods and aiding in obtaining precise results.  

With the advent of technology, India is expanding its research infrastructure. This not only helps the young chemists to choose specialization programs in computational chemistry, but also helps them gain confidence in molecular modelling domains. 

This article aims to help those beginners who are willing to choose the computational chemistry sector and a few of the essential tools researchers should know.  Along with that, the article also provides insights into how to develop the skills and the growing

career opportunities in this field.

Why Computational Chemistry Matters Today? 

Computational chemistry allows scientists to simulate molecules and materials using quantum mechanics (QM), molecular mechanics (MM), and molecular dynamics (MD). This means chemists can:

• Predict reaction mechanisms
• Design drug candidates
• Model materials at the atomic level
• Explore properties without expensive or hazardous lab experiments

As we know, India holds a significant place in pharmaceutical research, and computational chemistry and modelling tools are helping accelerate drug development. 

The push toward digital chemistry is also supported by India’s expanding HPC ecosystem. Supercomputing facilities under the National Supercomputing Mission (NSM), along with institutional clusters at IITs, IISERs, CSIR labs, and NIPER campuses, are making high-end simulations more accessible than ever.

Top Computational Chemistry Tools for Beginners in India

A few of the globally recognized tools are listed below. They are widely used in academia and industry.  

1. Gaussian

It is one of the paid Computational tools. It majorly helps in the Quantum Chemistry (DFT, ab initio) category. 

Gaussian is one of the oldest and most trusted computational chemistry packages worldwide. It is widely used in Indian universities for:

• Density functional theory (DFT) calculations
• Reaction path exploration
• Transition state searches
• Spectral predictions
• Thermochemistry

Its long-established reliability and extensive documentation make it a preferred tool for beginners and experienced researchers alike.

Multiple institutions, such as IITs, NITs, IISERs, and CSIR labs, hold Gaussian licenses. They extensively conduct regular training programs, making it one of the country’s most accessible commercial tools.

2. ORCA

Category: Quantum Chemistry
Type: Free for academics

ORCA is a versatile, accurate, and user-friendly tool used extensively for electronic structure calculations. It supports a wide range of modern methods, including DFT, coupled-cluster, multireference calculations, and spectroscopy simulations.

Why it stands out:

• Free for academic research
• Excellent for medium to large molecular systems
• Easy for beginners to set up and run
• Strong and active global user community

In India, ORCA is highly popular among students who want to build their computational chemistry foundation without relying on expensive software.

3. Quantum ESPRESSO

Category: Materials Modelling / DFT
Type: Open-source

Quantum ESPRESSO is one of the world’s most widely used modelling packages for periodic systems, such as crystals, surfaces, catalysts, and nanomaterials. It is based on plane-wave DFT and is optimized for running on high-performance computing clusters.

Why it’s important for India:
India’s materials science research ecosystem, from battery materials to semiconductors, relies heavily on periodic DFT calculations. Many IITs and IISERs use Quantum ESPRESSO on national supercomputers through NSM allocations, allowing even students to run extensive simulations.

4. Schrödinger Suite 

Category: Drug Design & Molecular Modelling
Type: Paid

The Schrödinger Suite is the gold standard in computer-aided drug design (CADD). It includes tools for:

• Molecular docking
• Pharmacophore modelling
• QSAR analysis
• Molecular dynamics simulations
• High-accuracy QM calculations

Many pharmaceutical companies, biotech startups, and academic drug discovery centres use Schrödinger tools for structure-based drug design. It is especially popular in Hyderabad, Bengaluru, and Pune, India’s top pharma and biotech hubs.

5. Avogadro (with Open Babel support)

Category: Molecular Building & Visualization
Type: Free

Avogadro is a simple yet powerful molecular editor used to build, edit, and visualize molecules. It integrates well with other computational chemistry tools by generating input files and reading output files.

Why it’s essential:
Every beginner needs a reliable visualization tool to prepare structures, clean geometries, and interpret results. Avogadro is widely used in Indian teaching labs, online workshops, and undergraduate computational chemistry courses.

How Indian Labs Are Using These Tools

Indian researchers apply computational chemistry across diverse domains. They are being incorporated into multiple research workflows. They are widely used for screening molecules and identifying lead molecules. They are also used in analyzing ligand-protein interactions and optimizing the lead drug molecules. 

Various research institutions and CSIR labs are using these tools on a regular basis as they help in exploring the reaction mechanisms relevant to various streams of chemistry, such as green chemistry, energy storage, and advanced manufacturing chemical processes.  

Skills You Need to Start Computational Chemistry

To use these tools effectively, one should have a thorough understanding of theoretical chemistry. After a strong foundation, one can apply these principles to understand advanced tools. Different principles, such as in thermodynamics and coordination chemistry, will be essential. Other than this, one must also possess programming and scripting skills, as it will be crucial. Understanding cores, nodes, and parallelisation are a few of the additional skills that are required in this domain. Visualisation and interpretation skills are highly essential as well.

Career Opportunities in India

As digital chemistry becomes mainstream, career opportunities in India are expanding. In the pharma sector, one can observe a growing demand for roles such as drug design scientist, CADD researcher, and Molecular modelling specialists. 

In different Materials Science domains, we can observe roles such as Computational materials scientists and Simulation engineers. In the evolving field of R&D, there is a need for a Reaction Modelling Scientist. And when it comes to academia and National Labs, multiple PhD and postdoctoral research roles are available. 

Computational Chemistry is more than a trend; it is shaping the future of chemical and materials research, both globally and in India. With advanced tools becoming more accessible, Indian researchers can now simulate molecules, reactions, and materials with unprecedented accuracy.