Postdoctoral Research Associate

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Position Details
The lab of Prof. Colin Smith in the Chemistry Department at Wesleyan University seeks a postdoctoral researcher to work on next-generation computational methods for NMR -based structure determination. The position involves developing, benchmarking, and applying computer code that implements NOE restraints based on our recently developed Kinetic Ensemble approach. We are particularly interested in studying the sensitivity of NOE data to angular protein motion and taking advantage of that to create significantly more accurate structural ensembles. We plan to incorporate algorithms from the FitNMR software package, also developed in the Smith Lab, to extract overlapped peak volumes from raw spectral data, creating a fully quantitative structure determination pipeline. The ultimate goal is to transform how NMR structures are refined and enable elucidation of protein dynamics for all atoms in the protein.

Responsibilities include:

· Developing open-source library that enables use of Kinetic Ensemble restraints in multiple NMR structure determination software packages. · Integrating the restraint library into Gromacs to substantially increase accuracy of all-atom molecular dynamics simulations. · Extensively benchmarking the method with simulated data. · Creating highly realistic NMR ensembles from experimental data. · Publishing findings in leading journals. · Supervising graduate and undergraduate students.

Smith Lab web site:http://smithlab.wesleyan.edu
Kinetic Ensemble paper:https://doi.org/10.1007/s10858-019-00288-8
FitNMR paper: https://doi.org/10.1016/j.jmr.2020.106773 All computer code will be released using a permissive open-source license, enabling integration in most modern NMR structure determination software packages.

This is a grant funded position. Continuation is dependent upon continued funding.
Minimum Qualifications
PhD in biophysics, chemistry, bioinformatics, computer science or a related field.

Experience in scientific software development using a compiled language like C++.

Familiarity with object oriented programming.

Ability to analyze large-scale datasets.

Understanding of protein biophysics and the driving forces behind inter and intramolecular interactions.
Preferred Qualifications
Experience with NMR structure determination.

Proficiency running molecular dynamics simulations.

Familiarity with the R programing language.

Experience programming with a large codebase like Gromacs or Rosetta.

Excellent scientific writing and communication skills.
Special Instructions to Applicants

Additional Information
Any and all offers to external applicants are contingent on the candidate’s completion of a pre-employment background check screening to the satisfaction of Wesleyan University.

Wesleyan requires all employees to be vaccinated against Covid 19 unless they meet the criteria for a medical or religious exemption. New employees must be vaccinated prior to their start date. If an employee needs an exemption for medical or religious reasons, they must submit a request to Wesleyan and be approved before their start date.

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