Sr. Scientist, Computational and Structural Biology

Key Skills

Algorithms, AWS, Docker, ETL/ELT technologies, HTML, JavaScript, Machine learning techniques, NoSQL, Python Programming, SQL

Job Description

The Sr. Computational Scientist, Structural Biology is a technical group leader position within Peptilogics’ Discovery Team. The Sr. Computational Scientist, Structural Biology will advance Peptilogics’ peptide drug design initiatives by leading biophysical simulation, working in close collaboration with teams in artificial intelligence and machine learning (AI/ML), lab, and clinical development. As a technical group leader, the individual has responsibility for identifying appropriate methodologies and software and working with their team to implement (in some cases, develop) and apply the methodologies to drug design programs as a core component of Peptilogics’ Nautilus™ AI-driven peptide design platform.

The candidate must demonstrate strong technical, collaborative, leadership, and communication skills to work across various aspects of drug design. The role requires strong background in peptide simulation, molecular dynamics, docking, Python, and the use of high-performance computing (HPC) systems. Experience with machine learning is a plus. Presentation skills are required to communicate results and impact within Peptilogics and externally.

Core Responsibilities

• Identify, develop, and implement robust computational methodologies for understanding peptide-protein complexes and their properties, including docking, molecular dynamics, homology modeling, and quantum chemistry
• Drive computational and structural biology strategy and execution for Peptilogics’ drug discovery programs
• Deploy computational and data workflows that support rigorous, reproducible analyses and simulations and interoperable, reusable data
• Develop and apply AI/ML to advance computational and structural biology
• Execute computational functions on Peptilogics’ HPC-AI supercomputer and hybrid cloud architecture
• Communicate technical approaches, results, and impact to Peptilogics leadership in an effective, timely, concise manner
• Represent Peptilogics externally, including through partnerships, at conferences, and by publishing as appropriate
• Work in an interdisciplinary, multicultural, distributed team focused on collaboration, innovation, and quality. This includes working with external partners with the U.S. and globally.
• Consistently demonstrate exceptional communication, interpersonal, organizational, and management skills to collaborate effectively across functions and efficiently develop and execute programs in drug discovery and R&D
• Stay abreast of advances in relevant areas by monitoring publications, conferences, and other sources
• Ensure strong adherence to Peptilogics’ cybersecurity policies and best practices
• Develop software consistently with Peptilogics’ software engineering guidelines, emphasizing on scalability, efficiency, reliability, and reproducibility
• Thrive in a dynamic, rapidly evolving, results-focused environment
• Ability to work at a computer for extended periods
• Travel as needed
• Perform other duties as assigned

Required Skills

• PhD in biophysics, biology, chemistry, or a related field, or MS in such a field + 5 years of experience
• Deep understanding of peptides and proteins
• Strong working knowledge of, and experience with, bioinformatics or cheminformatics data, packages, and workflows
• Strong working knowledge of, and experience with, docking, particularly for peptide-protein complexes
• Strong working knowledge of, and experience with, molecular dynamics, including enhanced sampling techniques
• Experience working in HPC environments
• Strong Python skills, including packages relevant to bioinformatics, cheminformatics, and structural biology
• Excellent communication and organizational skills
• Passion for learning and the ability to work cross-functionally in a dynamic, rapidly changing environment

Desirable skills

• Experience with drug discovery and design
• Strong working knowledge of, and experience with, developing and applying AI/ML algorithms to the life sciences
• Working knowledge of, and experience with, quantum chemistry methods for biological systems
• Facility with scientific and information visualization