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Staff Scientist 1 position: Quantitative Molecular Biological Physics

Posted 2 years ago

MODERATOR NOTE: this position requires experience with The Wolfram Language.
Original job ad:


The National Library of Medicine (NLM)’s National Center for Biotechnology Information (NCBI) is recruiting for a Staff Scientist 1 in the Computational Biology Branch (CBB) that will contribute to NCBI’s mission to conduct research on fundamental biomedical problems at the molecular level using mathematical and computational methods. NLM is a component of the National Institutes of Health (NIH), part of the Department of Health and Human Services (HHS).

The CBB is looking for an outstanding candidate who is expected to contribute immediately and effectively in:

  • developing new analytical and computational approaches and formalisms in classical electrostatics, suitable for applications to biomolecular interactions;
  • using quantum chemistry packages for studying fundamental physical principles governing biomolecular interactions, including peptide fragmentation processes;
  • developing new algorithms for peptide identification using mass spectrometry (MS) data, including de-novo peptide sequencing algorithms; and,
  • designing and training neural networks for predicting peptide fragmentation profiles in mass spectrometry experiments.


The ideal candidate may or may not be a United States citizen and must have a Ph.D. degree or its equivalent in theoretical or mathematical physics or related fields, extensive research experience, and a strong publication record.

We are looking for an individual with:

  • a wide range of scientific interests, including molecular interaction and MS data analysis, and a track record of multidisciplinary research;
  • a history of outstanding research in theoretical physics, especially in condensed matter physics, biophysics, and quantum chemistry;
  • a deep knowledge of quantum mechanics, both non-relativistic and relativistic, including Bremsstrahlung and methodologies of quantum chemistry, such as density-functional theory (DFT) and coupled cluster (CC) theory;
  • extensive experience in practical large-scale quantum chemistry computations, including, in particular, peptide/cluster fragmentations processes, with the use of packages such as Gaussian; -thorough understanding of principles of peptide identification with MS data;
  • a proven ability to develop algorithms for, and to apply statistical analysis to, fragmentation processes;
  • competence in designing and training neural networks, especially of the long short-term memory (LSTM) type, with applications to MS;
  • dexterity in analytical derivations and numerical computations in classical electrostatics, especially with surface charge methods and electrolyte theory;
  • proven expertise in symbolic, analytical, and numerical computations with Wolfram Mathematica and a demonstrated track record for using them for algorithm development and refinement; and
  • excellent communication and organization skills.

Salary is commensurate with research experience and accomplishments. A full package of benefits, including retirement, health, life, and long-term care insurance, Thrift Savings Plan participation, etc., is available.

The successful candidate will serve on a non-competitive appointment in the excepted service.


Interested individuals should send a copy of their CV and Bibliography with names of three references. Include a cover letter detailing research interests and a brief summary of communication and organizational skills and evidence of engagement in multi-disciplinary collaborative research. Send all information to Please include the Job Announcement number, NLM 2190-2022, in your cover letter. Applications will be accepted until the position is filled.

HHS and NIH are Equal Opportunity Employers

POSTED BY: Moderation Team
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