Computational Biology & Bioinformatics Expert (PhD)

Requirements

• PhD in chemistry, computational chemistry, or closely related fieldMust
• Professional written and spoken English at C1 level or higherMust
• Deep expertise with computational chemistry methods and molecular simulationsMust
• Proficiency with Gaussian, ORCA, Psi4, or NWChemMust
• Proficiency with GROMACS, LAMMPS, or AMBERMust
• Experience with cheminformatics tools such as RDKit or OpenBabelMust
• Strong scientific programming in PythonMust
• Excellent quantitative and analytical reasoning skillsMust
• Track record of rigorous scientific problem-solving in chemistry domainsMust
• Experience with AI/ML-assisted chemistry workflows or benchmarking
• Peer-reviewed publications or patents in chemistry or computational fields
• Contributions to open-source scientific software
• Background in drug discovery
• Experience with spectroscopy analysis
• Experience with reaction prediction or retrosynthesis methods

What you'll do

• Design and evaluate computational chemistry workflows for AI benchmarking
• Provide expert insights on molecular simulations and electronic structure methods
• Assess and optimize simulation parameters and scientific software configurations
• Analyze data from molecular dynamics and quantum chemistry projects
• Guide development and validation of chemistry-related AI models and tools
• Communicate complex scientific concepts clearly to technical and non-technical audiences
• Document scientific findings, methodologies, and best practices

About the role

Job Title: Computational Biology & Bioinformatics Expert (PhD) Job Type: Contractor Location: Remote (Worldwide) Job Summary: In this role, you'll apply your expertise to help train next-generation AI systems. Your work will shape how models learn, reason, and perform through high-quality, real-world input. Key Responsibilities: • Design, evaluate, and critique advanced computational chemistry workflows to support AI benchmarking initiatives. • Provide expert-level insights on molecular simulations, electronic structure methods, and cheminformatics pipelines. • Assess and optimize simulation parameters and scientific software configurations for accuracy and reproducibility. • Analyze data from molecular dynamics, quantum chemistry, and drug discovery projects, providing actionable recommendations. • Leverage domain knowledge to guide the development and validation of chemistry-related AI models and tools. • Communicate complex scientific concepts clearly, both in writing and verbally, to technical and non-technical collaborators. • Document findings, methodologies, and best practices to ensure knowledge transfer across the customer’s team. Required Skills and Qualifications: • PhD in chemistry, computational chemistry, or closely related field, or equivalent industry/research experience. • Professional written and spoken English (C1 or higher) • Deep expertise with computational chemistry methods and simulation-heavy environments is desirable. • Proficiency with industry-standard tools such as Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, or OpenBabel would be ideal. • Strong scientific programming and analytical workflow experience, especially using Python. • Excellent quantitative, analytical, and scientific reasoning skills. • Outstanding written and verbal communication abilities, with the ability to clearly document and explain technical concepts. • Track record of rigorous scientific problem-solving in complex chemistry domains. Preferred Qualifications: • Experience with AI/ML-assisted chemistry workflows or benchmarking. • Peer-reviewed publications, patents, or contributions to open-source scientific software. • Background in drug discovery, spectroscopy analysis, or reaction prediction/retrosynthesis. Originally posted on Himalayas