[gmx-developers] Postdoc Opportunity Involving Gromacs Development

Colin Smith colin.smith at wesleyan.edu
Thu Feb 24 23:14:21 CET 2022

Hello everyone,

I have an immediate opening in my lab for a postdoctoral position. The job would involve developing and testing new experimental restraint methods in C++ that would be integrated into Gromacs and other biomolecular structural modeling programs. Therefore, I thought the Gromacs developer list would be an appropriate place to post the job advertisement. I would very much appreciate it if you would forward the job description below onto other potentially interested people or research groups.



Colin A. Smith
Assistant Professor
Department of Chemistry
Wesleyan University
+1 860 685-3274

The Smith Lab at Wesleyan University has an opening for a postdoc to conduct research at the interface of protein structure determination and computer simulation. Candidates with computer programming experience and a PhD in chemistry, biophysics, bioinformatics, computer science, engineering, or related disciplines are preferred. Familiarity with protein modeling and nuclear magnetic resonance (NMR) is a plus but not strictly necessary.

The goal of the project is to develop and apply new techniques for high resolution modeling of protein structure/motion using NMR data. Throughout, the postdoc will acquire a detailed understanding of protein structure determination, in particular comparing how NMR and X-ray crystallography capture motion at the atomic level, and potentially revolutionizing how nearly all NMR structures are determined. The project will involve extensive collaboration with the developer communities of the Gromacs molecular dynamics program and the Rosetta molecular modeling and design software suite. Both programs are widely used in academia and industry, providing substantial opportunities for career advancement. All software methods developed within the project will be released open-source so they can be integrated into any protein modeling program.

The Smith lab develops and applies methods for computationally modeling protein structures. We use these and experimental techniques to study dynamics of computationally designed proteins and allostery in natural proteins. We would like to extend our recently developed the Kinetic Ensemble theoretical framework to enable direct refinement of highly accurate protein ensembles. The overall goal is to enable advancements in the fundamental understanding of protein function and its therapeutic manipulation.

Suitable candidates are encouraged to contact Prof. Colin Smith (colin.smith at wesleyan.edu) to apply and/or discuss this opportunity. See http://smithlab.wesleyan.edu for more information about the research group.

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