ZipRecruiter

Log In

1

Molecular Dynamics Simulation Jobs (NOW HIRING)

1910

Computational Theoretical Chemist II

Boston, MA · On-site

Advances in big chemical data, massive computing power, artificial intelligence, and molecular dynamics simulation are changing the way we develop new drugs. At 1910 , we put computation at the heart ...

1910

Computational Theoretical Chemist III

Boston, MA · On-site

Advances in big chemical data, massive computing power, artificial intelligence, and molecular dynamics simulation are changing the way we develop new drugs. At 1910 , we put computation at the heart ...

1910

Computational Theoretical Chemist II

Boston, MA · On-site

Advances in big chemical data, massive computing power, artificial intelligence, and molecular dynamics simulation are changing the way we develop new drugs. At 1910 , we put computation at the heart ...

1910

Computational Theoretical Chemist III

Boston, MA · On-site

Advances in big chemical data, massive computing power, artificial intelligence, and molecular dynamics simulation are changing the way we develop new drugs. At 1910 , we put computation at the heart ...

1910

Computational Theoretical Chemist II

Boston, MA · On-site

Advances in big chemical data, massive computing power, artificial intelligence, and molecular dynamics simulation are changing the way we develop new drugs. At 1910 , we put computation at the heart ...

previous pagenext page

Showing results 21-40

All JobsScience JobsMolecular Dynamics Simulation Jobs

Molecular Dynamics Simulation information

See salary details

$39K

$123.4K

$190.5K

How much do molecular dynamics simulation jobs pay per year?

As of Sep 13, 2026, the average yearly pay for molecular dynamics simulation in the United States is $123,399.00, according to ZipRecruiter salary data. Most workers in this role earn between $92,000.00 and $146,500.00 per year, depending on experience, location, and employer.

What is a molecular dynamics simulation?

A Molecular Dynamics (MD) Simulation job involves using computational techniques to model and analyze the physical movements of atoms and molecules over time. Professionals in this field apply physics-based equations and algorithms to study molecular interactions in areas like drug discovery, materials science, and biophysics. They typically work with specialized software, high-performance computing, and statistical analysis to interpret simulation results. This role requires expertise in computational chemistry, physics, or bioinformatics, along with programming and data analysis skills.

What are the typical daily responsibilities of someone working in molecular dynamics simulation?

Professionals in Molecular Dynamics Simulation spend much of their day setting up, running, and analyzing computational experiments to model the behavior of molecules. This involves preparing input files, managing high-performance computing resources, troubleshooting simulation issues, and interpreting data using specialized software or custom scripts. Collaboration is common, as you'll often work closely with experimental scientists, research teams, or pharmaceutical developers to validate findings and refine models. Additionally, many roles require presenting results in reports or meetings and staying up to date with the latest research and methods in the field.

What are the key skills and qualifications needed to thrive in the molecular dynamics simulation position, and why are they important?

To thrive in Molecular Dynamics Simulation, a strong background in chemistry, physics, or computational science—often at the graduate level—is essential, along with analytical problem-solving skills. Proficiency with simulation software such as GROMACS, LAMMPS, or AMBER, and programming languages like Python or C++, is typically required. Attention to detail, effective communication, and collaborative teamwork abilities help professionals excel in this field. These skills ensure accurate modeling of molecular systems and productive contributions within interdisciplinary scientific teams.

More about Molecular Dynamics Simulation jobs

What cities are hiring for Molecular Dynamics Simulation jobs?

Cities with the most Molecular Dynamics Simulation job openings:

What are the most commonly searched types of Molecular Dynamics Simulation jobs?

The most popular types of Molecular Dynamics Simulation jobs are:

What states have the most Molecular Dynamics Simulation jobs?

States with the most job openings for Molecular Dynamics Simulation jobs include:

What job categories do people searching Molecular Dynamics Simulation jobs look for?

The top searched job categories for Molecular Dynamics Simulation jobs are:

Molecular Dynamics Simulation jobs near you
Infographic showing various Molecular Dynamics Simulation job openings in the United States as of September 2026, with employment types broken down into 90% Full Time, and 10% Part Time. Highlights an 92% In-person, and 8% Hybrid job distribution, with an average salary of $123,399 per year, or $59.3 per hour.

Postdoctoral Scientist, Biophysics

Indianapolis, IN • On-site

Eli Lilly and Company
Pharmaceutical Product Wholesalers • 10K+ employees
Learn more about Eli Lilly and Companyexternal

Full-time

Medical, Dental, Vision, Life, Retirement, PTO

Re-posted 18 days ago

Eli Lilly and Company rating

8.9

Company rating: 8.9 out of 10

Based on 64 frontline employees who took The Breakroom Quiz

Job description

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.
Organization Overview:
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.
Responsibilities:
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.

Basic Requirements:
  • 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.

Additional Skills/Preferences:
  • 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

Additional Information:
  • 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.
#WeAreLilly

What Eli Lilly and Company employees say

Pay

Benefits

Hours and flexibility

Workplace

Get the full story on Breakroom

Eli Lilly logo

About Eli Lilly

Sourced by ZipRecruiter

Eli Lilly, based in Indianapolis, IN, US, is one of the pioneers in the pharmaceutical industry with a rich history dating back to 1876. This global pharmaceutical company focuses on discovering, developing, manufacturing and selling pharmaceutical products in approximately 120 countries. The company's product categories include endocrinology, oncology, cardiovascular, neuroscience, and immunology. Having invested over $9 billion in research and development in the past decade, Eli Lilly is also committed to creating high-quality medicines that meet real needs. As a recipient of several awards and recognitions, Eli Lilly is known for its focus on life-saving research and drug development. Their mission is to make medicines that help people live longer, healthier, and more active lives.

Industry

Pharmaceutical product wholesalers

Company size

10,000+ Employees

Headquarters location

Indianapolis, IN, US

Year founded

1876

View All Eli Lilly Jobs

Apply