Computational Modelling is the bedrock of R&D, powering the research initiatives of biopharmaceutical, materials science and industrial companies, as well as academic institutions and government laboratories worldwide.
Jay Krishan Dora, our next pathbreaker, Senior Scientist I at Schrödinger, works on predictive physics-based simulations bolstered by machine learning approaches to accelerate materials design and drug development.
Jay talks to Shyam Krishnamurthy from The Interview Portal about his PhD (Battery Materials, IIT Kharagpur) on green and environmentally friendly synthesis techniques based on experimental and computational approaches to create improved electrochemical lithium-ion battery electrodes.
For students, computational models are bridging the gap between research and innovation through cost-effective, iterative and faster developmental cycles !
Jay, Your background?
I am from Rourkela, also called the steel city of Odisha. I was born and brought up in a joint family along with 12 other members (including my grandparents, parents, a younger sister, uncles, aunts, and cousins). My father is into a transport business & my mother is a housewife. I did my schooling and intermediate from D.A.V. Public School, Rourkela. I used to participate in sports activities which included football, cricket, Kho-Kho, kabaddi, and athletics. During my intermediate, I was the house captain of Hansraj House (one of the four teams in the school). My interest/foundation in science was seeded by a cartoon show, ‘Dexter’s Laboratory’. I used to binge watch this series which depicted science related content. I found silly experiments fascinating. Moreover, I was a regular reader of science related content.
What did you do for graduation/post-graduation?
I did my Bachelor’s in Mechanical Engineering (2007-2011), Master’s in Metallurgical and Materials Engineering from National Institute of Technology Rourkela (2012-2014), and my Doctoral degree in Metallurgical and Materials engineering (specifically in battery materials) from Indian Institute of Technology Kharagpur (2015-2021).
What made you choose such an offbeat, unconventional and uncommon career?
Right from the beginning of my career, anything related to Science and Technology has always captivated me. Science fiction movies, computers, novel inventions during the 2000’s were the key influencers which eventually motivated me to choose this career path. I can still recollect numerous technical discussions with one of my teachers from my bachelor’s which really influenced my mindset towards recent technologies. I would like to convey my wholehearted gratitude to Dr. Ranjit Kumar Sahu (currently working as an Assistant Professor at NIT Surathkal) for his huge contribution in this journey.
The major turning point of my career was qualifying in GATE 2012 and getting into master’s in NIT Rourkela. My mentor/guide Dr. Natraj Yedla introduced me to materials research using computational tools and techniques. Thereafter, I treaded deeper into the roots of computational materials science.
There was a subject ‘Engineering Metallurgy’ in my bachelor’s syllabus. It explained the root cause of any mechanical property i.e., the reason behind majority of mechanical phenomena. I always had an attitude of delving into the insights regarding technological and scientific findings. Ultimately, destiny drew me towards pursuing metallurgical engineering. My master’s research work was to study the mechanical properties of Palladium-Platinum alloy nanowire via molecular dynamics (MD) simulation technique. Nanowires are one of the most exciting nanomaterials within the purview of nanotechnology with unique properties, having the diameter in the order of nanometre scale. They are prevalently used due to their superior mechanical, electrical and magnetic properties. These are widely applicable in the field of nano-electronics, optoelectronics, and nano-mechanical devices. The computational analysis of the above-mentioned properties influenced me to pursue higher studies (PhD). However, my doctoral thesis was not the continuation of what I did in my master’s, but my computational knowledge was ofcourse a boon during my doctoral research.
How did you plan the steps to get into the career you wanted? Or how did you make a transition to a new career? Tell us about your career path
Soon after my bachelor’s, I was in the fabrication industry for a short period of time (technically it was my first job). However, my massive amount of energy was spent in traveling (to work) and the nature of work was out of my interest area. This forced me to resign and appear for the GATE entrance examination. Ultimately, I cracked it and got admission into NIT Rourkela (as mentioned earlier).
During the 2nd year of my master’s, I got a chance to work with Prof. Srinivas Rao Bakshi as an intern at IIT Madras where I was fortunate enough to get hands-on experience in the domain of experimental materials research. I learnt a lot in a short span of three months as an intern. My love towards exploring new materials had heightened exponentially. In the final semester, I was the only one from my department to be selected as an Assistant Professor at Centurion University of Technology and Management, Odisha in the campus placements.
I worked there for a year (2014-2015) and received massive amount of love from my students in the form of their feedback. During my tenure as a faculty, I had collaborated with several other educational and research organizations. I used to actively guide the students in their research projects. Sooner or later, my love towards research drove me to pursue higher education (doctoral degree, PhD) at IIT Kharagpur.
The title of my doctoral thesis was “EXPERIMENTAL AND COMPUTATIONAL STUDY OF HIGH-CAPACITY SILICON-OXIDE/HARD CARBON BASED ANODE MATERIALS FOR LITHIUM-ION BATTERY”. The crisis of environmental degradation due to unsustainable energy sources has propelled the search for an alternative and clean energy source. The energy storage and conversion systems emerged as a highly efficient and consistent source of renewable energies. Out of numerous energy storage technologies, lithium-ion batteries (LIBs) have turned out to be a practical and effective technology applicable in electric vehicles (EVs), and portable electronic devices. However, the existing commercially available LIBs are relatively expensive and devoid of vital characteristics such as energy density, which further restricts it from extensive employment in EVs. Therefore, research scientists have been working on substituting the conventional electrode materials with novel materials to develop high energy density LIBs. Silicon-based anode materials have been rigorously studied and turned out to be a potential LIB anode candidate due to their abundance, high capacity, and sustainability. However, few drawbacks, including low electrical conductivity, poor cycling performance, and massive volume expansion, obstruct the widespread application. Therefore, my primary motive was to alleviate the shortcomings associated with Si-based anode materials.
During my doctoral research, I addressed the issues via two approaches viz, experimental, and computational. Experimentally, I had synthesized different varieties of SiOx/Hard carbon nanocomposites, and carried out thorough investigations to understand their structural, morphological, and electrochemical characteristics. Computationally, I implemented multi-scale modelling approach i.e., via atomistic calculations using density functional theory (DFT) and classical molecular dynamics (MD). Along with that, I have also implemented continuum modelling based on finite deformation theory to investigate the nitty-gritties of the proposed anode material to enhance the performance of LIBs. I would like to convey to my readers regarding whole lot of opportunities in the coming years in the area of batteries. My research was materials centric, but there are numerous directions to work in the ocean of batteries.
How did you get your first break?
My first break as a professional researcher was entering into IIT Kharagpur. My experiences with collaborators, meetings and discussions with senior professors helped me get through it.
I was very clear from the very beginning that I wanted to enter the corporate world after my PhD, as I was in academics for a quite a long time. My experience in experimental and computational domain was an added advantage to get a foothold in the industry. I started applying for jobs via various job portals soon after submitting my thesis. Though I was rejected by many companies, I learnt a lot from my failures and moved on. Finally, I received a message in LinkedIn from Schrödinger’s talent acquisition team. I had to appear for a series of interviews which continued for roughly three months (meanwhile I was interviewed in other companies too). Fortuitously, at the end of January 2022, I received multiple job offers. I accepted Schrödinger’s offer and joined them virtually (as third wave of pandemic was prevalent) on 7th February 2022.
What were some of the challenges you faced? How did you address them?
I would rather choose to perceive challenges as opportunities to evolve as a professional. Life as a journey is never a straight path, but it leads us towards our destiny. The presumption about any goal to be smooth is an illusion.
I too have encountered various roadblocks in my path, viz, my first interview after my bachelor’s for the post of junior research fellow at IIT Madras was a big failure. However, I met with the people associated with research labs, fellow competitors, industry personnel, who instilled in me the hunger for working with them. This major setback was the most crucial experience, and I learnt crucial lessons from the same.
In a researcher’s life, there is always a time when an individual’s career is stuck in the middle of nowhere. During my third year of PhD, I was unable to figure out where my research was heading. Thereby, I tried discussing my research problems with my supervisor, Late Prof. Sudipto Ghosh who encouraged me to collaborate with other research labs. Ultimately, I found an opportunity to work with Prof. Jeevanjyoti Chakrobarty and discovered my research approach. Hence, anything can be achieved if we desire to combat the challenges in our path.
In the final phase of my PhD (fifth year of PhD), I was deeply shocked with the loss of my supervisor/guide/mentor Late Prof. Sudipto Ghosh at IIT Kharagpur just before the covid-19 pandemic, followed by an indefinite lockdown. I was barely in the position to finish what I had started. Nevertheless, constant support from my newly assigned mentor/guide Prof. Tarun Kumar Kundu, my family, my wife Dr. Sireesha Tamada (PhD, IIT Kharagpur) helped me cope with the distress and realize my potential. I worked hard, bounced back, and accomplished the goal I had dreamt of.
Where do you work now? Tell us about your current role
I work with Schrödinger India Pvt. Ltd., Hyderabad as a Senior Scientist in the Materials Science Division.
Schrödinger Inc. is a global leader with a mission to improve human health and quality of life by transforming the way therapeutics and materials are discovered. Our physics based computational platform is deployed by users worldwide to enable the discovery of novel therapeutics and materials more rapidly, at a lower cost, with a higher likelihood of success. It is also the foundation of our internal drug discovery initiatives to develop first-in-class therapies.
In the Materials Science Division, the Schrödinger platform integrates predictive physics-based simulation with machine learning techniques to accelerate materials design. Our iterative process is designed to accelerate evaluation and optimization of chemical matter in silico ahead of synthesis and characterization. Promising compounds emerging from successive synthetic rounds can be optimized even further through additional computation cycles.
Schrödinger deals with several clients/collaborators from both pharma as well as materials science sectors.
What are the skills needed for your role?
The skills needed for this job require deep insights into computational chemistry, physics, mathematics, and coding related expertise.
Just to let you know, Schrödinger is not just a drug discovery company but also works in the realm of materials science (in addition to batteries). My PhD experience (especially my computational knowledge) helped me a lot to get me assimilated into Schrödinger.
What’s a typical day like?
My typical day starts with the to-do tasks assigned as scheduled, followed by meetings, scientific and technical discussions. I work closely with QA and dev teams. I love the liberty they offer me to undertake my research activities. The mission and goal of my organization also aligns with my interests.
How does your work benefit society?
My work is centered around using Schrödinger’s industry-leading computational platform. It facilitates the research efforts of biopharmaceutical, materials science industrial companies, academic institutions, and government laboratories worldwide. Schrödinger also has wholly owned and collaborative drug discovery programs in a broad range of therapeutic areas.
Tell us an example of a specific memorable work you did that is very close to you!
I believe in evolving every day, I try to improve and flourish accordingly. So, I consider today as one of my memorable works by writing my experiences and motivating the prospective students/readers!
Your advice to students based on your experience?
My sincere suggestion to students is to discover your passion and follow the path you love the most. Work hard towards your dreams, learn from your shortcomings, evolve, and succeed.
I would like to grow professionally as a groundbreaking researcher serving society and would like to evolve personally as a good human being, through philanthropic activities. Plans in our life are always fruitful when we also include giving back to society as one of our goals.
Wishing good luck to all my readers in their endeavors!