Computational Structural Biologist / Computational Scientist (Contract) We are seeking a highly skilled Computational Scientist to support multidisciplinary drug discovery programs through cutting-edge computational structural biology, protein design, and AI-driven scientific workflows. The ideal candidate will possess deep expertise in Python development, structural biology, protein engineering, machine learning, high-performance computing (HPC), and protein structure prediction/design platforms . This role involves developing, optimizing, and maintaining computational systems that accelerate protein design, structure determination, and scientific discovery. Candidates with experience in protein modeling, generative protein design, molecular simulation, and scientific software development are strongly encouraged to apply. Key Responsibilities Develop, implement, and optimize protein and peptide design workflows. Build and enhance computational platforms supporting protein engineering efforts. Develop and maintain AI-powered scientific assistants and agentic workflows. Support protein structure prediction and computational design initiatives. Collaborate with cross-functional research teams across drug discovery programs. Optimize scientific computing workflows for large-scale analysis. Apply machine learning and AI methodologies to protein design challenges. Leverage existing infrastructure while introducing new capabilities and computational approaches. Support structural biologists with computational tools for structure determination and protein engineering. Required Skills Programming & Software Development Python Scientific Python Object-Oriented Programming Software Engineering Automation Workflow Development Coding Agents AI-Assisted Development Git Linux Scientific Computing Computational Biology & Structural Biology Computational Biology Structural Biology Protein Engineering Protein Design Peptide Design Protein Modeling Structure-Based Design Molecular Modeling Protein Informatics Bioinformatics Computational Chemistry Protein Structure Prediction & Design AlphaFold AlphaFold2 ESMFold ProteinMPNN RFDiffusion Rosetta Generative Protein Design Protein Folding Structure Prediction Protein Optimization AI / Machine Learning Machine Learning Generative AI Scientific AI Deep Learning Foundation Models Large Language Models Agentic AI AI Agents AI Copilots Computational Protein Design High Performance Computing HPC High Performance Computing Parallel Computing Distributed Computing Scientific Computing Clusters GPU Computing Slurm Cloud Computing Preferred Skills CryoEM Cryo Electron Microscopy X-ray Crystallography Molecular Dynamics MD Simulations

GROMACS AMBER NAMD

OpenMM Biophysical Modeling Structural Determination Education MS or PhD preferred in: Computational Biology Structural Biology Bioinformatics Computational Chemistry Computer Science Biophysics Biological Sciences Related Scientific Discipline Computational Scientist, Computational Biologist, Computational Structural Biologist, Structural Biologist, Computational Biology Scientist, Protein Design Scientist, Protein Engineer, Computational Protein Engineer, Protein Modeling Scientist, Computational Chemist, Research Scientist Computational Biology, Principal Computational Scientist, Scientist Computational Biology, Scientist Structural Biology, Scientist Protein Engineering, AI Scientist, Machine Learning Scientist, Scientific Software Engineer, Bioinformatics Scientist, Bioinformatics Engineer, Computational Drug Discovery Scientist, Drug Discovery Scientist, Molecular Modeling Scientist, Computational Modeling Scientist, Structural Bioinformatics Scientist, Protein Design Engineer, Applied Scientist, Research Scientist, HPC Scientist, Computational Life Sciences Scientist Technical Skills & Technologies Python, Scientific Python, Software Development, Software Engineering, Object Oriented Programming, Git, Linux, Unix, HPC, High Performance Computing, Parallel Computing, Distributed Computing, GPU Computing, Slurm, Cloud Computing, Scientific Computing, Computational Biology, Structural Biology, Bioinformatics, Protein Engineering, Protein Design, Peptide Design, Antibody Engineering, Protein Modeling, Molecular Modeling, Computational Chemistry, Molecular Design, Structure Based Drug Design, Computational Drug Discovery, Drug Discovery, Structure Prediction, Protein Structure Prediction, Protein Folding, Protein Optimization, AlphaFold, AlphaFold2, ESMFold, ProteinMPNN, RFDiffusion, Rosetta, Rosetta Design, Generative Protein Design, Deep Learning, Machine Learning, Artificial Intelligence, Generative AI, Scientific AI, Agentic AI, AI Agents, Coding Agents, Copilot, LLM, Large Language Models, Foundation Models, CryoEM, Cryo Electron Microscopy, X Ray Crystallography, Molecular Dynamics, MD Simulations, GROMACS, OpenMM, NAMD, AMBER, Biophysics, Structural Determination, Data Analysis, Scientific Workflows, Workflow Automation, Research Computing Soft Skills Scientific Research, Drug Discovery, Cross Functional Collaboration, Problem Solving, Critical Thinking, Innovation, Scientific Communication, Research Excellence, Project Ownership, Experimental Design, Technical Leadership, Collaboration, Analytical Thinking, Scientific Computing, Platform Development, Process Optimization