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Computational Chemist

£100000 - £150000 per annum

Computational Chemist - Oxford


FPSG are working with a leading research institution dedicated to advancing the field of computational chemistry. Our multidisciplinary team of scientists, engineers, and researchers collaborates on cutting-edge projects to address complex challenges in drug discovery, materials science, and molecular modeling.

Position Overview: We are seeking a talented and motivated Computational Chemist to join our team in Oxford. The successful candidate will play a key role in developing and applying computational methods to study chemical systems, analyze data, and drive scientific discoveries. This position offers a unique opportunity to work on diverse projects at the intersection of chemistry, physics, and computer science.

Key Responsibilities:

  • Develop and implement computational models and algorithms for studying molecular structures, interactions, and properties.
  • Collaborate with experimental chemists and interdisciplinary teams to design and optimize novel compounds for drug discovery and materials development.
  • Utilize molecular dynamics simulations, quantum chemistry methods, and machine learning techniques to predict and interpret chemical phenomena.
  • Perform data analysis, visualization, and interpretation to extract meaningful insights from computational results.
  • Contribute to the development of software tools and databases for storing and analyzing chemical data.
  • Stay abreast of the latest advancements in computational chemistry and apply new methodologies to enhance research projects.


  • Ph.D. in Chemistry, Computational Chemistry, Chemical Engineering, Physics, or related field.
  • Strong background in computational chemistry, quantum mechanics, molecular modeling, or a related discipline.
  • Proficiency in programming languages such as Python, C/C++, or Fortran, with experience in scientific computing.
  • Hands-on experience with molecular simulation software (e.g., Gaussian, CHARMM, GROMACS, VMD) and quantum chemistry packages (e.g., Gaussian, NWChem, ORCA).
  • Familiarity with machine learning techniques applied to chemistry (e.g., deep learning, molecular descriptors) is a plus.
  • Excellent problem-solving skills, attention to detail, and ability to work independently and collaboratively in a team environment.
  • Effective communication skills with the ability to present complex technical concepts to diverse audiences.

We are Disability Confident and neurodiverse aware. If you have a disability, please tell us if there are any reasonable adjustments we can make to assist you in your application or with your recruitment process

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