Own the binding free energy function.
Lead small molecule binding free energy calculations for project decisions.
Define best-practice protocols across programs and evolve them as the platform improves.
Optimize existing methods (FEP, TI, alchemical) for speed and accuracy.
Build tools, workflows, and documentation others can use.
Collaborate with ML researchers, CADD, and medicinal chemistry to plug into GEMS.

🎯 Requirements

Binding free energy specialist with drug discovery experience.
PhD in computational chemistry or related field, or equivalent.
Strong track record in binding free energy method development (FEP, TI, alchemical).
Evidence of a method or tool used by others (open source or internal).
Python proficiency; compiled languages (C/C++/Fortran) a plus.
Experience with MD engines/workflows (OpenMM, GROMACS, NAMD, OpenFE).
Git and test driven development; able to modify existing code.
Able to explain complex free energy concepts to diverse colleagues.

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