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

Computational Structural Biologist / Computational Scientist - Direct End Client

Key skills

About this role