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Gromacs Jobs (NOW HIRING)

Extensive experience in using and troubleshooting software tools for QC calculations (e.g., ORCA, xTB, CREST, etc.), MD simulations (e.g., GROMACS, OpenMM, etc.), Drug Design Development Packages (e ...

GROMACS, NAMD, etc). * Ability to manage multiple projects which are complex in nature and coordinate colleagues across diverse teams and locations. * Demonstrate understanding of HPC, scheduler ...

Extensive experience in using and troubleshooting software tools for QC calculations (e.g., ORCA, xTB, CREST, etc.), MD simulations (e.g., GROMACS, OpenMM, etc.), Drug Design Development Packages (e ...

Extensive experience in using and troubleshooting software tools for QC calculations (e.g., ORCA, xTB, CREST, etc.), MD simulations (e.g., GROMACS, OpenMM, etc.), Drug Design Development Packages (e ...

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Gromacs information

What are the key skills and qualifications needed to thrive as a Gromacs Computational Chemist, and why are they important?

To excel as a Gromacs Computational Chemist, a strong background in molecular dynamics, chemistry, or biophysics, typically with an advanced degree, is essential. Proficiency with the Gromacs software suite, scripting languages (such as Python or Bash), and familiarity with Linux-based systems are commonly required. Attention to detail, analytical thinking, and effective communication are crucial soft skills for interpreting simulation results and collaborating with research teams. These competencies ensure accurate molecular simulations, meaningful data interpretation, and successful scientific outcomes.

What are some typical challenges faced by professionals using GROMACS in molecular dynamics simulations?

Professionals using GROMACS often encounter challenges such as optimizing simulation parameters for accuracy and performance, managing large datasets, and troubleshooting errors related to software compatibility or input files. Additionally, ensuring reproducibility and interpreting complex simulation results can require collaboration with other computational chemists or domain experts. Regularly updating skills and staying current with new GROMACS features is also important for efficiency and best practices.

What is the difference between Gromacs vs Molecular Dynamics Software Engineer?

AspectGromacsMolecular Dynamics Software Engineer
CredentialsKnowledge of molecular dynamics, computational chemistry, and LinuxDegree in chemistry, physics, or related field; experience with molecular simulation tools
Work EnvironmentResearch labs, academic institutions, or software development teamsResearch institutions, biotech companies, or pharmaceutical firms
Industry UsagePrimarily used for molecular dynamics simulations in biochemistry and biophysicsDevelops or applies molecular dynamics software for scientific research and drug discovery

Gromacs is a specialized open-source software for molecular dynamics simulations, focusing on performance and accuracy. A Molecular Dynamics Software Engineer designs, develops, or maintains such software, often requiring broader programming skills and software engineering expertise. While Gromacs users run simulations, Molecular Dynamics Software Engineers create and improve the tools used for these simulations.

What is Gromacs?

Gromacs is an open-source software package primarily designed for molecular dynamics simulations of proteins, lipids, and nucleic acids. It is widely used in computational chemistry and biophysics to model the movements of atoms and molecules over time. Gromacs is known for its high performance, flexibility, and ability to run efficiently on a range of hardware, from laptops to supercomputers. Researchers use Gromacs to study molecular interactions, protein folding, and drug design, among other applications.
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Infographic showing various Gromacs job openings in the United States as of June 2026, with employment types broken down into 100% Full Time. Highlights an 82% In-person, and 18% Remote job distribution.

Senior Data Scientist, Computational Chemistry

Parabilis Medicines

Cambridge, MA • On-site

Other

Posted 6 days ago


Job description

About Parabilis Medicines 

Parabilis Medicines is a clinical-stage biopharmaceutical company dedicated to creating extraordinary medicines for patients with serious diseases by unlocking biologically important targets long considered undruggable. The company has pioneered a new class of alpha-helical peptides - Helicons - capable of modulating intracellular proteins that have historically been beyond the reach of conventional medicines. The company's lead investigational medicine, zolucatetide, is the first and only direct inhibitor of the -catenin:TCF interaction, a central node in the Wnt/-catenin pathway that has eluded drug developers for decades. Zolucatetide is being evaluated in the clinic across multiple Wnt/-catenin-driven diseases, including desmoid tumors, familial adenomatous polyposis (FAP) and a range of other solid tumor indications. Beyond zolucatetide, Parabilis is advancing additional Helicon-based programs focused on other challenging targets where we believe our medicines could have life-altering impact. For more information, visitwww.parabilismed.com or follow us on LinkedIn. 

What's the opportunity?

We are seeking a highly talented and self-motivated person to contribute to the development of the Computational Drug Discovery group, a strategic function in Data Science that is part of Parabilis's platform discovery engine for HeliconTM stapled-peptide drugs.  The skill sets of the group includes state-of-the-art machine learning/generative AI, molecular modeling, cheminformatics and data science towards the discovery and development of HeliconTM stapled-peptide drugs.

You'll be part of a data science team that is a central pillar of Parabilis's innovative discovery platform and pipelines targeting "undruggable" genes of major therapeutic interest to patients. Our data science team is an integrated team, ranging from computational biology, bioinformatics, computational drug discovery, research informatics and engineering. We work at the interface of chemistry, biology, clinical and computational sciences, and are responsible for all aspects of data science, from building the discovery pipeline to supporting and developing our discovery .

Responsibilities

  • Provide computational expertise towards, but not limited to, ternary complex designs for degraders and other proximity-based modalities, hit-to-lead progression using multi-objective optimization, initiating new projects, new drug-target assessments and advancing drug-pipeline projects towards the clinic.
  • Identify, implement, and apply 3D modeling techniques for sampling HeliconTM peptide conformations in presence of a target, in ternary complex, and in different physiological environments.
  • Analyze and derive 3D peptide-structure relationships.
  • Exemplify scientific leadership by partnering across functions and working within a team of talented and passionate scientists to discover drugs.
  • Interface with internal and external partners.

What you'll need to be successful:

  • PhD in Computational Chemistry, Protein Engineering, Chemistry, Physics, Macromolecular sciences or close-related field
  • 5+ years of pharma/biotech industry experience in computational rational drug .
  • Demonstrated experience with ternary complex design and understanding, peptide design or protein engineering and a good understanding of peptide structure-property relationships (e.g. helicity and amphiphilicity metrics, cell penetration).
  • Demonstrated mastery of modern computational chemistry including, but not limited to, peptide folding and docking, use of co-folding foundation models, such as Boltz, structure-based design (receptor and ligand-based), scaffold hopping, docking and conformational analysis.
  • An understanding of modern drug discovery including, but not limited to, medicinal chemistry, multi-parametric optimization, molecular recognition principles, and the ability to adapt and translate these principles to stapled peptides.
  • Excellent communication and collaboration skills, with the ability to work well in a multidisciplinary environment
  • Excellent organizational skills and attention to detail, with a strong passion for learning new concepts and technologies
  • Expertise in one or more peptide modeling environments (e.g. ICM, Rosetta, Amber, GROMACS) and methods (enhanced sampling MD, Monte Carlo, MSM).
  • Demonstrated understanding of critical assessment of molecule-property data and predictive model quality.
  • Demonstrated understanding of experiments behind the data that can be translated to computational analysis.
  • Experience with command line modeling applications.
  • Familiarity with cloud computing environments.
  • Strong scientific programming skills (Python) in a Linux environment.
  • Experience with enterprise research informatics systems such as Dotmatics and chemical and biological data warehouses is a plus.
  • Familiarity with concepts in machine learning.
  • Familiarity with cheminformatics techniques is a plus.
  • Familiarity with use of LLMs and IDEs, such as Cursor, to enhance workflows, productivity and innovation is a plus.
  • Demonstrated use of AI tools in your current role and responsibilities is required. Advanced or innovated use of AI is a strong plus.

Core Values

Parabilis is a team of passionate pioneers who are trailblazing the future of precision medicine with the aim of making a meaningful difference in the lives of patients. The company is committed to promoting an inspiring and flourishing working environment for all employees across the business, in all departments, and driving innovation for patient benefit.

  • Growth-Minded. We're inventing a new class of medicines-one applicable to therapeutic targets that have been dreamt about, but always considered impossible to drug. Our work requires us to be curious, humble and adaptable.
  • In(ter)dependent.We are fiercely independent as a leader in defying the limitations of current therapeutic modalities, and interdependent as a team as we work collaboratively to shift drug discovery paradigms and provide patients with better treatment options.
  • Patient-focused.We are deeply focused on patient outcomes, and all energy in the company is focused on science as it translates to patient impact.
  • All-In.We're All-In on solving some of the hardest scientific challenges and delivering one of the most effective new classes of drugs in history.

The base salary target for this position is $145,000 - $175,000 per year, depending on experience, qualifications, and internal practices. Parabilis's total compensation package also includes an annual target bonus, equity, and a comprehensive suite of competitive benefits designed to support our employees' overall well-being.

As an equal opportunity employer, Parabilis values an inclusive workplace and welcomes applicants of all backgrounds and experiences. All qualified applicants will receive consideration for employment without discrimination on the basis of race, color, religion, sex, sexual orientation, gender identity, national origin, protected veteran status, disability, or any other factors prohibited by law.