Post Doctoral Fellow – RAS Initiative - Computational Ligand (Drug) Discovery (req2222)

Posted: 10/21/2021
Location: Frederick, MD
Employee Type: exempt full-time
Job ID: req2222


The Cancer Research Technology Program (CRTP) develops and implements emerging technology, cancer biology expertise and research capabilities to accomplish NCI research objectives. The CRTP is an outward-facing, multi-disciplinary hub purposed to enable the external cancer research community. A major focus of the CRTP is the NCI RAS Initiative with the goal to discover new therapeutic interventions against RAS-driven cancers. In addition, the CRTP hosts the Nanotechnology Characterization Laboratory (NCL) which performs and standardizes preclinical efficacy and toxicity testing of nanoparticles intended for cancer therapeutics and diagnostics, and the Antibody Characterization Lab (ACL) which characterizes monoclonal antibodies or other renewable affinity binding reagents for use in cancer related research. CRTP scientists also work collaboratively with intramural NCI investigators to provide research technologies and expertise.


The Postdoctoral Fellow will:

  • Work closely with a highly collaborative multidisciplinary team of chemists, biochemists, biophysicists, and cell and structural biologists at the NCI RAS Initiative to develop and optimize small molecules for use as RAS inhibitors
  • Work as a member of the RAS Computational Chemistry team
  • Elucidate RAS-RAS interfaces, identify pockets at these interfaces, perform computational ligand discovery (screening large virtual databases of hundreds of millions of small molecules using docking software) toidentify molecules that stabilize these interfaces
  • Optimize hits using computational methods including Chemical informatics methods and Free-Energy calculations
  • Preform experimental assays to test hits in the wet lab (or work closely with an experimental collaborator)
  • Present research findings within the group and at national meetings and publish findings in peer reviewed journals


To be considered for this position, you must minimally meet the knowledge, skills, and abilities listed below:

  • Possession of a PhD degree from an accredited college or university according to the Council for Higher Education Accreditation (CHEA) in computational chemistry or related field. Foreign degrees must be evaluated for U.S. equivalency
  • No work experience required with a Doctorate degree
  • Ability to obtain and maintain a security clearance


Candidates with these desired skills will be given preferential consideration:

  • Expertise in structure-based drug design methods, e.g. virtual screening, molecular docking, molecular dynamics simulations, free energy calculations, and/or cheminformatics methods
  • Expertise in molecular modelling, docking, and/or molecular dynamics software, e.g. UCSF DOCK, Autodock, Schrodinger package, Amber, NAMD
  • Knowledge of scripting and computer languages, e.g. Python, Unix shell, R, C++, Fortran.
  • Experience of working with RAS/small GTPases
  • Knowledge of membrane, and experience with preforming simulations of membranes
  • Knowledge of biochemical and biophysical techniques (SPR, ITC, LC-MS etc.) to characterize protein-small molecule binding interactions
  • Good written and oral communications skills
  • Must be collaborative, self-motivated, and able to work effectively as part of a multidisciplinary team