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Date: Thu May 5 00:10:12 2022
Subject: 22.05.05 Senior Research Scientist, Computational Chemist/Physicist, XtalPi, Cambridge, MA

Senior Research Scientist, Computational Chemist/Physicist, XtalPi, Cambridge, MA

About XtalPi
XtalPi is a quantum physics-based, AI-powered drug R&D company with the mission to revolutionize drug discovery and development by improving the speed, scale, novelty and success rate. We operate an integrated technology platform which combines cloud supercomputing-powered in silico tools and our high-throughput wet lab, and enables discovery and development of innovative therapeutics at a pace and scale beyond traditional alternatives. We are among the pioneering AI-powered drug R&D companies in the world that have established a platform with an iterative feedback loop between quantum physics-based in-silico modeling and wet lab capabilities. With headquarters in both the U.S. and China, we strive to deploy the best capabilities and resources available to us in each market to meet the needs of our customers and collaborators. For more information, please visit and follow us on Twitter and LinkedIn.

About the Position
XtalPi is looking for a computational chemist or physicist to work on the R&D team in collaboration with the business development team at our Cambridge headquarters. This individual should have a strong foundation in physics, algorithm development, and experience with drug discovery and solid-state physics simulations for pharmaceutical applications. The successful candidate must be able to work both independently and with multiple technical staff, collaborating as needed to achieve team and company objectives. Tasks include conducting research and developing physics-based algorithms to add to the XtalPi product line, as well as improving already existing XtalPi technology.

Job Responsibilities

  • Drive programs with modeling contributions to ensure successful product research and design
  • Draft research proposals and champion emerging opportunities for service-based work with pharmaceutical companies
  • Advance the companys modeling capabilities through invention and implementation of new methodologies
  • Contribute ideas to product roadmap teams aimed at adding new technical capabilities to enhance user experience in our existing products
  • Communicate and explain computational models and algorithms to broad scientific audience from diverse discipline
  • Participate in conferences and meetings
  • Network with industry contacts through conferences and industry associations


  • Ph.D. in computational chemistry or computational physics
  • Experience with molecular dynamics and free energy simulations
  • Experience in developing computational algorithms for biotech or pharma industries
  • Skilled in scientific programming in a relevant language such as python, perl, C++, Java etc.
  • Linux operating system, HPC/GPU, and cloud computing environment experience
  • Excellent communication skills and time management skills
  • Detail-oriented, well-organized, and able to work independently in a fast-paced environment with shifting priorities and demanding deadlines
  • Proficiency in general molecular modeling techniques (docking, molecular dynamics, homology modeling, quantum mechanics, ligand- and structure-based design, crystal structure prediction, solubility prediction)
  • Expertise in mathematical modeling and novel algorithm design a plus
  • Experience with modeling software packages (e.g. GROMACS, VASP, MOE, Rosetta, RDKit, Mercury, etc.)
  • Experience with QSAR, machine learning, deep learning

How to Apply
If interested, please email your resume to Jasmine Wang

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