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lThe 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
- Developing open-source library that enables use of Kinetic
Ensemble restraints in multiple NMR structure determination
- 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
- 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
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.
A minimum of 1yr of experience as a PostDoc.
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
Excellent scientific writing and communication skills.
Special Instructions to Applicants
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
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