Job Description

At Lilly, we unite caring with discovery to make life better for people around the world. We are a global healthcare leader headquartered in Indianapolis, Indiana. Our employees around the world work to discover and bring life-changing medicines to those who need them, improve the understanding and management of disease, and give back to our communities through philanthropy and volunteerism. We give our best effort to our work, and we put people first. We're looking for people who are determined to make life better for people around the world.


Lilly is a global healthcare leader headquartered in Indianapolis, Indiana, USA with many global locations including our LCCI site located in Bangalore, India. Our 39,000 employees around the world work to discover and bring life-changing medicines to those who need them, improve the understanding and management of disease, and give back to our communities through philanthropy and volunteerism. We give our best effort to our work, and we put people first. We are looking for people who are determined to make life better for people around the world.


The Medicines Innovation Hub (MIH) strives to discover, develop, and deliver creative medicines to patients through the development and commercialization of insulins, small molecules, monoclonal antibodies, novel therapeutic proteins, peptides, oligonucleotide therapies and gene therapy systems. This organization is a multidisciplinary group that works collaboratively with therapeutic business units and manufacturing to deliver the incredibly exciting Lilly clinical portfolio to patients around the world.



The Lilly Capability Centre India (LCCI) located in Bengaluru India is a strategic investment made by Lilly to attract top talent from the vibrant academic and professional environment in India and deploy them to develop and enable critical capabilities for Lilly. The LCCI group in India houses a MIH team that works closely with the MIH team in Indianapolis in enabling the delivery of Lilly's portfolio.


Are you a creative and innovative computational chemist? Do you have a unique technical skillset and are you driven to improve those around you? Are you interested in learning about pharmaceutical process chemistry and development and nitrosamine research area? If the answers are yes, this can be the right position for you to make an impact, acquire valuable training and connections, and improve the future of drug manufacturing. You will have the opportunity to collaborate across scientific areas such as chemical synthesis, analytical chemistry, high-throughput screening, bioprocessing and chemical engineering.


Individually, the modeling scientist:

• Designs, develops, and applies new, customized computer models/tools and applies, where necessary and available, commercial computer modeling software
• Contributes to research projects and programs focused on development of specific synthetic molecule drug formation mechanism for clinical and commercial use.
• Contributes to the advancement and overall knowledge of computer modeling within Synthetic Molecule Design and Development, SMDD.
• Work may be conducted independently, or more frequently, as part of a product development team consisting of other Chemists, Engineers, analysts, program managers, and technicians.


Lead the computational modeling activities for small molecule drug substance synthetic route development with following responsibilities:

• Understand and apply quantum mechanical methodology to address key questions related to reaction thermodynamics, transition state analyses, and other properties of molecules and processes involved in the reactions.
• This research will require the development of robust computational methods in the areas of nitrosamines formation in pharmaceutical products.
• The post-doctoral researcher will evaluate the models of nitrosamine formation from structure and explore various mechanisms in the drug product environment.
• Understand and integrate computational chemistry methods which leverage machine learning and other artificial intelligence techniques for chemoinformatic predictive tools applied to synthetic processes.
• Integrates the overall project modeling objectives with the experimental objectives of the broader product design team.


Educational Requirements:


Ph.D. in Computational Chemistry or Chemistry/Chemical Engineering with 0-2 years of research and development experience in computational chemistry applied to pharmaceutical, materials, chemical, or related industry.


Other Requirements:

• Substantial computational modeling expertise and demonstrated application and/or development of modeling tools.
• Deep theoretical understanding and proven application of computational chemistry frameworks such as density functional theory, molecular dynamics, and/or meta-dynamics, towards understanding and prediction of organic synthesis reactions.
• Strong knowledge of modeling molecules in acidic/basic reaction condition environments.
• Knowledge of performing chemical reactions over solid state surface.
• Strong knowledge of reaction mechanism, substituent effect, effect of stereo electronic effects will be highly desirable.
• Experience with molecular modeling software such as Gaussian, TurboMole, Cosmotherm, Gromacs, LAMMPS, and Schrodinger is ideal.
• Proficient in programming, scripting, and pipelining using R, Python, KNIME, and/or Pipeline Pilot is preferred.
• Experience in submitting simulations in a High-Performance Computing (HPC) environment.


Eli Lilly and Company, Lilly USA, LLC and our wholly owned subsidiaries (collectively "Lilly") are committed to help individuals with disabilities to participate in the workforce and ensure equal opportunity to compete for jobs. If you require an accommodation to submit a resume for positions at Lilly, please email Lilly Human Resources ( Lilly_Recruiting_Compliance@lists.lilly.com ) for further assistance. Please note This email address is intended for use only to request an accommodation as part of the application process. Any other correspondence will not receive a response.


Lilly does not discriminate on the basis of age, race, color, religion, gender, sexual orientation, gender identity, gender expression, national origin, protected veteran status, disability or any other legally protected status.


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