Scientific Software Developer - Affinity (Computational Chemistry)

TL;DR

Scientific Software Developer - Affinity (Computational Chemistry): Developing Molecular Dynamics (MD) based solutions for predicting protein-ligand binding affinities with an accent on RBFE tools and high-throughput prescreening. Focus on extending MD capabilities, optimizing software for GPU acceleration, and improving the robustness and efficiency of scientific tools.

Location: Santa Fe, New Mexico

Company

An industry leader in computational molecular design providing scalable software and services for the advancement of pharmaceuticals, biologics, and agrochemicals.

What you will do

• Develop MD-based solutions for predicting protein-ligand binding affinities.
• Extend and optimize massively parallel Relative Binding Free Energy (RBFE) tools on the Orion cloud platform.
• Build faster, high-throughput MD-based prescreening approaches to be used upstream of free energy methods.
• Collaborate with scientific developers and academic partners in the simulations community.
• Implement and validate computational chemistry methods to enhance tool accuracy and efficiency.

Requirements

• PhD with PostDoc in an area related to structure-based ligand design methods.
• 3+ years of experience in scientific programming with Python.
• 3+ years of experience with Molecular Dynamics, including Free Energy Calculations.
• Experience in computational chemistry methods development, implementation, and validation.
• Strong communication and professional scientific presentation skills.

Nice to have

• Knowledge of professional software development practices and tools.
• Experience with distributed or cloud computing environments.
• Knowledge of chemistry and drug discovery and development.

Culture & Benefits

• Competitive medical, dental, and vision insurance.
• 401k retirement plans.
• Flexible working schedule.
• Paid vacation and sick leave.
• Reimbursement for home internet costs and public transportation.