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Postdoctoral Research Fellow - Molecular Simulations

Job in Hanover, Plymouth County, Massachusetts, 02340, USA
Listing for: Alchemistry
Full Time position
Listed on 2026-01-07
Job specializations:
  • Research/Development
    Research Scientist, Biomedical Science
Salary/Wage Range or Industry Benchmark: 100000 - 125000 USD Yearly USD 100000.00 125000.00 YEAR
Job Description & How to Apply Below

Postdoctoral Research Fellow – Molecular Simulations – Dartmouth Department of Chemistry

The Robustelli Laboratory in the Dartmouth Department of Chemistry is searching for its first postdoctoral fellow. As a charter member of the laboratory, this position will provide opportunities to make foundational contributions to our research directions, build a diverse and inclusive lab culture, and play an active role in the research mentorship of graduate students and undergraduate researchers.

The Robustelli Laboratory is broadly interested in using atomistic molecular simulations to model the conformational dynamics and molecular recognition mechanisms of intrinsically disordered proteins. We aim to use insights from simulations to understand, predict and ultimately design new dynamic and heterogeneous IDP binding interactions. Current focuses of the laboratory include understanding the molecular mechanisms and driving forces of small molecules binding to IDPs, dissecting the intermolecular interactions that drive IDP phase separation and aggregation, and rationally designing small molecule and biologic IDP binders that modulate these processes.

We are seeking a candidate with experience developing and applying advanced molecular simulation techniques which may include, but are not limited to, one or more of the following areas:

  • Enhanced sampling algorithms
  • Maximum-entropy methods
  • Adaptive sampling strategies
  • Markov-state models
  • Dimensionality reduction
  • Clustering methods
  • Protein or small molecule force field parameterization
  • The ideal candidate has a fascination with intrinsically disordered protein biophysics, experience integrating molecular simulations and biophysical experiments, feels comfortable in high-dimensional spaces, and is interested in rational drug design. Protein NMR experience (experimental or computational) is a plus.

    The computational methods of our group are tightly integrated with biophysical experiments, particularly from NMR spectroscopy, and opportunities exist to collaborate with experimental groups and/or conduct biophysical experiments in-house. Our laboratory has access to excellent NMR facilities with high-throughput screening capabilities.

    As initial funding for this position is coming from laboratory start-up funds, there is substantial freedom to develop projects of mutual interest spanning a broad range of research areas related to IDP simulations, IDP molecular recognition, IDP NMR, and IDP drug design. Potential projects may include any combination of:

  • MD Analysis Methods (MSMs, Clustering, Dimensionality Reduction, Machine Learning)
  • Small Molecule/Biologic Inhibitor Design
  • Ensemble Based De Novo Design Algorithms
  • Drugging biological condensates
  • Interested candidates should send an inquiry to Paul.

    J.Robustelli, including a CV and a brief description of your research experience, interests and aspirations. Examples of code you have written or a link to a Git Hub page are encouraged. There is substantial flexibility in potential start-dates and the length of the appointment.

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