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Molecular Dynamics Simulations Postdoc Jobs (NOW HIRING)

1910

Computational Theoretical Chemist I

Boston, MA

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

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How much do molecular dynamics simulations postdoc jobs pay per hour?

As of Aug 18, 2026, the average hourly pay for molecular dynamics simulations postdoc in the United States is $31.67, according to ZipRecruiter salary data. Most workers in this role earn between $27.16 and $35.82 per hour, depending on experience, location, and employer.

What is a molecular dynamics simulations postdoc?

A Molecular Dynamics Simulations Postdoc is a researcher who has completed a PhD and works on projects involving computational simulations of molecular systems. Their work typically includes developing, running, and analyzing simulations to study the physical movements of atoms and molecules in various environments. These postdocs often collaborate with experimental scientists and use high-performance computing to investigate topics in chemistry, biology, materials science, or physics. The position is usually temporary and intended to provide advanced training and research experience after earning a doctorate.

What are the typical interdisciplinary collaborations involved in a molecular dynamics simulations postdoc position?

A Molecular Dynamics Simulations Postdoc often works closely with experimentalists, chemists, biologists, and computational scientists to interpret simulation results and guide experimental design. This collaboration ensures that computational findings are validated and can meaningfully contribute to broader scientific questions. Postdocs may participate in regular interdisciplinary meetings, contribute to joint publications, and help translate complex simulation data for non-specialist team members. Such collaborations not only enhance the quality of research but also expand professional networks and open avenues for future career opportunities.

What are the key skills and qualifications needed to thrive as a molecular dynamics simulations postdoc, and why are they important?

To thrive as a Molecular Dynamics Simulations Postdoc, you need a PhD in chemistry, physics, or a related field, with deep expertise in molecular modeling, statistical mechanics, and computational methods. Proficiency in simulation software such as GROMACS, AMBER, or LAMMPS, along with coding skills in Python, C++, or similar languages, is typically required. Strong problem-solving abilities, communication skills, and the capacity to work both independently and collaboratively help set candidates apart. These skills and qualities are critical for designing robust research, publishing impactful results, and advancing scientific understanding in highly technical environments.
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Molecular Dynamics Simulations Postdoc jobs near you
Infographic showing various Molecular Dynamics Simulations Postdoc job openings in the United States as of August 2026, with employment types broken down into 85% Full Time, 14% Part Time, and 1% Contract. Highlights an 78% Physical, 4% Hybrid, and 18% Remote job distribution, with an average salary of $65,880 per year, or $31.7 per hour.

Postdoctoral Investigator - Relativistic Quantum Chemistry and Nonadiabatic Dynamics

Whoi

Falmouth, MA • On-site

$68K - $75K/yr

Full-time

Re-posted 22 days ago

Job description

Job Summary

Job Description

A Postdoctoral Investigator (PDI) position is available in the Marine Chemistry & Geochemistry (MC&G) Department at the Woods Hole Oceanographic Institution (WHOI) in Dr. Motta's Theoretical Chemistry and Biogeochemistry group. This postdoctoral position focus is in computational and theoretical chemistry to develop and implement relativistic multireference electronic-structure and nonadiabatic molecular dynamics methods for spin-forbidden chemical reactions. The project will focus on hyperfine couple, radical-pair dynamics, and magnetic isotope effects.

The successful candidate will work on method development and implementation in the open source software packages OpenMolcas and SHARC. Research objectives include extending Exact Two-Component relativistic hyperfine coupling methods in OpenMolcas to multiple excited states and spin multiplicities, developing matrix elements of the total hyperfine coupling operator, and incorporating hyperfine coupling into nonadiabatic molecular dynamics.

The developed methods will be applied to magnetic isotope effects in photochemical reactions of small orgnomercury molecules, with broader relevance to spin-forbidden reactions, environmental chemistry, computational photochemistry, and magnetic-field effects in chemical and biological systems.

The position offers training in advanced computational photochemistry, relativistic electronic structure theory, open-source software development, and nonadiabatic molecular dynamics. The postdoctoral researcher will contribute to publications, software development, conference presentations, and mentoring of graduate and undergraduate researchers. This project is in collaboration with Prof. Jochen Autschbach's group at SUNY Buffalo.

Essential Functions & Duties

  • Familiarity with OpenMolcas and CASSCF

  • Programming experience in Fortran, Python, C/C++, or related languages is preferred.

  • Supervise and mentor students, interns, and research assistants involved in field and laboratory work.

  • Prepare and publish findings in peer-reviewed scientific journals and present research at national and international conferences.

Required Experience & Education

  • PhD in Chemistry or related field.

  • Experience in computational and theoretical chemistry.

  • Excellent written and oral communication skills, with the ability to work both independently and collaboratively in an interdisciplinary research environment.

Preferred Experience & Education

  • Experience in relativistic quantum chemistry

  • Experience in code development

Additional Job Requirements

Salary Range: $68,381-$75,498
The salary range provided for this position reflects the expected minimum and maximum base pay for new hires. Actual compensation will be determined based on factors such as relevant skills, experience, and qualifications, as well as internal equity and market conditions. In addition to base salary, eligible employees also receive a comprehensive benefits package.

Application Materials

Applicants should submit: 1) A cover letter describing research interests and relevant experience; 2) Curriculum vitae; and 3) Contact information for three references.

WHOI accepts applications on a rolling basis - applications will be reviewed as they are received, and we encourage you to submit your application as soon as possible to ensure full consideration. While we will continue to review applications until the position is filled, and early applicants may have an advantage in the selection process.

EEO Statement

Woods Hole Oceanographic Institution (WHOI) provides equal employment opportunities to all employees and applicants for employment and prohibits discrimination and harassment of any type without regard to race, color, religion, age, sex, national origin, disability status, genetics, protected veteran status, sexual orientation, gender identity or expression, or any other characteristic protected by federal, state or local laws.

It is unlawful in Massachusetts to require or administer a lie detector test as a condition of employment or continued employment. An employer who violates this law shall be subject to criminal penalties and civil liability.

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