Computational Modeling Simulation Multiphysics Jobs in Indiana

At Lilly, the work is demanding because patients are waiting. We unite caring with discovery to help make life better for people around the world, knowing that every decision, every detail, and every day matters. Headquartered in Indianapolis, Indiana, our over 50,000 employees around the globe take on complex challenges to discover and deliver life-changing medicines, strengthen how health is understood and managed, and support the communities we serve. This is hard, urgent, selfless work—but it’s work worth doing. If you’re driven by purpose and ready to bring your best to work that truly matters for patients, we invite you to join us.

For 150 years, scientists at Lilly have worked diligently to develop medicines that make life better for patients. These discoveries start in the Lilly Research Laboratories, where our scientists solve complex problems to develop new medicines that will help solve our world's greatest health challenges. We are looking for a highly motivated Postdoctoral Biophysical Chemist to join a cross-functional team in Indianapolis, IN to support our small molecule Early Molecule Discovery (EMD). Our team integrates biophysical and structural methods with computational approaches (i.e. quantum mechanics, molecular dynamics, free energy calculations, and AI/ML) to accelerate the identification and advancement of molecules to develop medicines.

The successful candidate will join an interactive, collaborative, and innovative cross-functional team to develop and apply integrative biophysical and computational methods that accelerate the discovery of new medicines.

• Execute biophysical and biomolecular NMR experiments to explore biomolecular energy landscapes and conformations.
• Integrate experimental data with advanced quantum mechanical calculations, molecular dynamics simulations and free energy calculations to study protein motion, protein-ligand interactions, and protein-protein interactions in support of structure-based drug design.
• Develop and implement novel AI and neural networks for analyzing experimental and molecular dynamics simulations into integrated structural models.
• Script and automate workflows across computational software platforms to maximize throughput and reproducibility of molecular calculations.
• Stay current with emerging methods in computational drug discovery, including AI and machine learning models for ligand binding and model building.
• Maintain critical timelines and communicate progress clearly through oral and written presentations at internal and external team meetings.
• Collaborate with discovery scientists to advance portfolio molecules from leads to quality drug candidates.

• Ph.D. in Biophysical Chemistry, Biophysics, Computational Chemistry, or a related field.
• Strong foundation in biomolecular NMR with expertise in protein structure and dynamics.
• Demonstrated experience integrating experimental data with molecular dynamics.
• Qualified applicants must be authorized to work in the United States on a full-time basis. Lilly will not provide support for or sponsor work authorization or visas for this role, including but not limited to F-1 CPT, F-1 OPT, F-1 STEM OPT, J-1, H-1B, TN, O-1, E-3, H-1B1, or L-1.

• Experience in generative AI, especially building and training neural networks (CNN, GNN, etc.)
• Experience with molecular dynamics simulations, quantum mechanical or free energy calculation methods applied to protein-ligand systems
• Proficiency in Python and/or other scientific scripting and programming languages
• Ability to work effectively both independently and in a collaborative team environment
• Experience working on an HPC or Cloud computing environment
• Experience integrating structural biology data (cryo-EM, X-ray crystallography, NMR or AI-predicted structures) with computational models
• Strong interpersonal, organizational, and problem-solving skills

• This is an onsite position based in Indianapolis, Indiana
• This position is not permanent. It is a fixed-term position up to 2 years.

Lilly is dedicated to helping individuals with disabilities to actively engage in the workforce, ensuring equal opportunities when vying for positions. If you require accommodation to submit a resume for a position at Lilly, please complete the accommodation request form https://careers.lilly.com/us/en/workplace-accommodation for further assistance. Please note this is for individuals to request an accommodation as part of the application process and any other correspondence will not receive a response.

Lilly is proud to be an EEO Employer and does not discriminate on the basis of age, race, color, religion, gender identity, sex, gender expression, sexual orientation, genetic information, ancestry, national origin, protected veteran status, disability, or any other legally protected status.

Our employee resource groups (ERGs) offer strong support networks for their members and are open to all employees. Our current groups include: Africa, Middle East, Central Asia (AMECA), Black Employees at Lilly (BE@Lilly), Chinese Culture Network (CCN), EnAble, Evolve, Lilly Indian Network (LIN), Organization of Latinx at Lilly (OLA), Pride (LGBTQ+ Allies), Veterans Leadership Network (VLN) and Women’s Initiative for Leading at Lilly (WILL).

Actual compensation will depend on a candidate’s education, experience, skills, and geographic location. The anticipated wage for this position is $58,000 - $123,200. Full-time equivalent employees also will be eligible for a company bonus (depending, in part, on company and individual performance). In addition, Lilly offers a comprehensive benefit program to eligible employees, including eligibility to participate in a company-sponsored 401(k); pension; vacation benefits; eligibility for medical, dental, vision and prescription drug benefits; flexible benefits (e.g., healthcare and/or dependent day care flexible spending accounts); life insurance and death benefits; certain time off and leave of absence benefits; and well-being benefits (e.g., employee assistance program, fitness benefits, and employee clubs and activities). Lilly reserves the right to amend, modify, or terminate its compensation and benefit programs in its sole discretion and Lilly’s compensation practices and guidelines will apply regarding the details of any promotion or transfer of Lilly employees.

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