Computational Chemistry, Structural Biology & Drug Discovery Scientist (PhD) - Remote

Computational Chemistry, Structural Biology & Drug Discovery Scientist (PhD) - Remote Job Type: Contract Work Location: Remote – Worldwide Openings: 50 Compensation: $93,600–$187,200 annually ($45–$90/hour) Experience Level: PhD / Advanced Research Field: Computational Chemistry, Structural Biology, Bioinformatics & Drug Discovery About the Role Are you a PhD-level scientist with expertise in computational chemistry, structural biology, or drug discovery? Join an expert scientific research team contributing to the development and evaluation of next-generation artificial intelligence (AI) systems. In this remote contract role, you will leverage your scientific knowledge, research experience, and analytical skills to improve how advanced AI models understand, reason about, and solve complex scientific problems. You will develop challenging, research-driven scientific problems, evaluate AI-generated responses, validate scientific reasoning, and create high-quality reference solutions grounded in established methodologies and peer-reviewed literature. This opportunity is particularly suited to researchers with strong academic or industry backgrounds who can critically assess complex scientific work and communicate advanced concepts with precision. Key Responsibilities Design and develop challenging, expert-level scientific problems covering computational chemistry, structural biology, biophysics, and drug discovery. Create accurate, reproducible, and verifiable reference solutions to complex scientific questions. Evaluate AI-generated scientific outputs for accuracy, methodological rigor, logical consistency, and depth of reasoning. Identify subtle scientific errors, unsupported conclusions, flawed assumptions, and limitations in AI-generated research. Develop detailed evaluation rubrics, benchmarks, and reference answers based on primary literature and established scientific methodologies. Apply expertise in molecular modeling, molecular dynamics simulations, protein structure prediction, protein design, molecular docking, virtual screening, and computational drug discovery. Assess scientific approaches involving QSAR/QSPR, ADMET prediction, cheminformatics, proteomics, and metabolomics. Document scientific reasoning and provide clear explanations that allow other specialists to independently assess and validate findings. Incorporate feedback and participate in iterative quality assurance and peer-review processes. Required Qualifications Applicants must meet the following requirements: PhD in Computational Chemistry, Structural Biology, Biophysics, Bioinformatics, Medicinal Chemistry, Biochemistry, or a closely related scientific discipline. Hands-on research experience in an academic, pharmaceutical, biotechnology, or industry laboratory. Wet-lab experience is an advantage. Strong understanding of scientific research methodologies, experimental validation, and computational analysis. Demonstrated expertise in at least one or more relevant areas of computational chemistry, structural biology, or drug discovery. Excellent scientific writing, analytical reasoning, and technical documentation skills. Professional proficiency in written and spoken English (C1 level or higher). Ability to communicate complex scientific concepts accurately and clearly. Preferred Technical Expertise Experience in the following areas will be highly advantageous: 1. Molecular Modeling & Simulation Molecular dynamics simulations using GROMACS, AMBER, NAMD, or OpenMM. Free energy calculations and methods, including FEP and thermodynamic integration (TI). Molecular interactions, binding affinity estimation, and computational biophysics. 2. Structural Biology & Protein Modeling Protein structure prediction, modeling, and design using AlphaFold, Rosetta, and homology modeling. Interpretation of cryo-EM and X-ray crystallography data. Protein–ligand interactions and structural analysis. 3. Molecular Docking & Virtual Screening Molecular docking and virtual scr