About Insilico
Insilico Medicine is an end-to-end, artificial intelligence (AI) -driven pharma- biotechnology company with a mission to accelerate drug discovery and development by leveraging our rapidly evolving, proprietary platform across biology, chemistry, and clinical development.
For more info, visit our website https://insilico.com
About Role
We are looking for a talented and motivated Software Engineer to join our computational structural biology team. In this role, you will prototype and maintain Python-based software tools for molecular simulations, supporting both unbiased (e.g., classical molecular dynamics) and biased techniques (e.g., alchemical transformations, metadynamics). Your work will contribute to the development of scalable, high-performance solutions for protein-ligand modeling, free energy calculations, and enhanced sampling workflows.
This is a technically focused position where strong software engineering skills are crucial. Familiarity with scientific domains such as structural biology or chemoinformatics is highly beneficial but secondary to your programming and system design capabilities.
Place of work
Level 6, Unit 08, Block A, IRENA HQ Building Masdar City, Abu Dhabi United Arab Emirates
Reports to
Computational Structural Biology Team Lead
Responsibilities
· Design, prototype, and maintain Python-based software tools for molecular simulations
· Write clean, modular, and maintainable code with a high level of abstraction and well-defined interfaces to ensure flexibility and scalability
· Develop software components that integrate with existing molecular simulation packages and workflows
· Build and maintain data pipelines for interfacing with scientific databases, including molecular structure and simulation results storage
· Implement and maintain unit tests, integration tests, and CI/CD pipelines to ensure code quality and reliability
· Optimize software for performance, scalability, and compatibility with cloud infrastructures (AWS, Azure)
· Collaborate closely with structural biologists, computational chemists, and other software engineers to gather requirements, design solutions, and troubleshoot issues
· Support development and maintenance of DevOps workflows for automated deployment, testing, and monitoring of scientific applications
· Write clear technical documentation, including API references and user guides, to support internal users and future development
· Participate in code reviews, design discussions, and team knowledge-sharing activities
· Stay current with best practices in software engineering, cloud computing, and computational chemistry to propose and implement improvements
General Requirements:
I. Education
· Master’s degree/PhD in Computer Science, Software Engineering, Computational Chemistry or a related field
· Equivalent industry experience in scientific software development will also be considered
II. Experience and Skills