Computational Materials Science Co-op

Hampton Research

Boston, MA

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Job Description

The Vertex Summer Co-op Program offers students the opportunity to learn about the pharmaceutical industry from a hands-on perspective. You will be working closely with and learning from some of the brightest people in the industry. When you join our co-op program you should not be surprised to see that our environment is one that is innovative and team oriented, where collaboration is not just a word, and "we are fearless" is in everything we do. Students can expect to be challenged by their summer project plan, connect with other co-ops, and feel valued by the Vertex community. Not only will co-ops learn about their day-to-day tasks through their specific work assignments, but they will interact and have exposure to our organizational leaders and their teams through a series of Professional Development Workshops.

Be RELENTLESS... Join us and help kick start the path to your career!

Co-op Program: (January- June), Full Time, 40 Hours/Week

Vertex is seeking candidates with computational chemistry or computational materials science interests to join Vertex for a co-op experience this spring in the Data and Computational Sciences department. We are looking for candidates to assist with applying advanced computational methods to the drug development process. The candidate will work in the emerging field of NMR crystallography to computationally assist in solving small molecule crystal structures of drug molecules, which are critical to the understanding of drug substance properties and assessing risks during solid form development. The candidate will also get exposure in application of molecular modeling tools in other areas of solid form development (e.g., form screening, crystallization development, analytical development, etc.). The position offers cross-functional collaboration with computational and experimental colleagues in computational materials science, solid state NMR, crystallography, and the broader Engineering and Materials Science and Computational Chemistry departments for the development of cutting-edge, transformative therapies.

Key Responsibilities

  • Work independently and as part of a team
  • Set up, finish, and draw general conclusions from computational work in an independent manner but also seek input from their mentor as needed
  • The candidate should be proactive in engaging the team for support and seeking guidance when needed
  • The candidate should have strong interests in exploring and learning about new computational methods and its application
  • Develop or implement existing automated computational workflows to predict NMR chemical shifts in a fast and robust manner (e.g., test existing codes, build own database, run high throughput solid state density functional theory - DFT - calculations, calculate NMR chemical shifts, build machine learning models, etc.)
  • Good data management skills will be required
  • The candidate will be required to regularly present their progress in formal and informal settings to colleagues

Deliverables can include compiled crystal structure database with associated DFT-predicted chemical shifts, implementation of open-source codes for automated workflows of quick chemical shift prediction and identifying limitations and opportunities for next stages of development.


  • Bachelor's Degree (or in progress), Master’s Degree (or in progress), or Ph.D. (in progress) in Materials Science, Chemistry, Physics, Chemical Engineering, or a related computational field
  • Experience with solid state quantum mechanical codes like VASP, Quantum Espresso or CP2K is required
  • Knowledge of operating in high performance compute (HPC) environment is required
  • Experience with building and validating machine learning models is preferred

Additional Qualifications that are a plus:

  • Familiarity with Python programming
  • Experience with quantum chemistry packages like Gaussian, Jaguar, Psi4, NWChem, etc.
  • Experience with materials molecular dynamics tools (e.g. LAMMPS, GROMACS)
  • Familiarity with crystal structure prediction (CSP) tools
  • Familiarity with interpreting powder X-ray diffraction (pXRD), solid state NMR, and single crystal structures
  • Be an effective communicator (verbal and written)

Company Information

Vertex is a global biotechnology company that invests in scientific innovation.

Vertex is committed to equal employment opportunity and non-discrimination for all employees and qualified applicants without regard to a person's race, color, sex, gender identity or expression, age, religion, national origin, ancestry, ethnicity, disability, veteran status, genetic information, sexual orientation, marital status, or any characteristic protected under applicable law. Vertex is an E-Verify Employer in the United States. Vertex will make reasonable accommodations for qualified individuals with known disabilities, in accordance with applicable law.

Please note that Vertex requires COVID-19 vaccination for all employees working in the U.S. as a condition of employment at Vertex, subject to medical, religious or other accommodations or exemptions required by law. We believe this requirement is vital to keeping everyone at Vertex and in our communities safe. This requirement applies to both existing and new employees who may at any time work on-site at a Vertex facility or visit another location on behalf of Vertex (e.g., conferences, customer visits, etc.), including all remote employees. Any applicant requiring an accommodation in connection with the hiring process and/or to perform the essential functions of the position for which the applicant has applied should make a request to the recruiter or hiring manager, or contact Talent Acquisition at