Postdoctoral Researcher
Computational Tools to Predict Molecular Interactions
National Institute of Standards and Technology
Gaithersburg, MD

The disruption of multi-molecular networks is responsible for well-known pathologies. Many drug design efforts focus on the selective restoration of pathological networks. Computer simulation techniques are critical to enable a better understanding of the functioning of multi-molecular networks, and of the molecular basis of their inhibition.

The Information Technology Laboratory (ITL) at the National Institute of Standards and Technology (NIST) is focusing on the development of computer models and tools to predict molecular interaction. The challenge is to enable the accurate and efficient simulation of large multi-molecular complexes to access timescales that are sufficient to enable meaningful analysis. The computational tools are being developed to enable the discovery of drugs to treat Alzheimer’s Disease (AD) in close collaboration with experimentalists from the National Institute of Neurological Diseases and Strokes (NINDS) and the Physical Measurement Laboratory (PML) at NIST. As part of this work, we are accepting applications for postdoctoral opportunities to implement novel molecular interaction simulation prediction tools.

Experience in one or more of the following areas is required: Molecular Dynamics simulations, molecular modeling, computational geometry, high-performance and parallel computing, Monte Carlo simulations. Programming skills in one or more of the following languages are also desirable: C++, Java, Python, Matlab, Tcl/Tk. Candidates should speak and write English effectively, and have completed a PhD in Computational Chemistry or a related discipline within the last 5 years.

Interested candidates can apply by emailing

Please enclose your CV, a letter briefly describing your research experience and interests related to this work, and two letters of reference.