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

Confidential; United States; Remote; USD 83,000 - 165,000; Part time

Job summary

Zekai is seeking a Computational Chemistry, Structural Biology & Drug Discovery Scientist (PhD) for a 100% remote contractor role. You will train next-generation AI systems by designing challenging problems and evaluating model reasoning with high scientific rigor.

The ideal candidate holds a PhD in a related field, has wetlab experience, and demonstrates strong publication records. Proficiency in Python and molecular modeling tools is essential.

Qualifications

• In-depth knowledge of computational chemistry methods and theory.
• Experience with molecular modeling, structure prediction, and design.
• Strong English writing and communication skills.

Responsibilities

• Design expert-level computational problems with clear solutions.
• Evaluate AI model outputs for scientific accuracy and depth.
• Develop rubrics and reference answers from primary literature.
• Apply modeling, docking, and QSAR techniques across projects.
• Provide clear written explanations to enable validation by experts.
• Iterate feedback to meet quality standards.

Skills

Computational chemistry

Molecular modeling

Protein structure design

QSAR/ADMET modeling

Programming: Python

ML for molecular properties

Scientific writing

Education

PhD in Computational Chemistry or related field

Tools

GROMACS

AMBER

NAMD

OpenMM

AlphaFold/Rosetta

AutoDock/Glide/Schrödinger

RDKit

Job description

Role Title: Computational Chemistry, Structural Biology & Drug Discovery Scientist (PhD)

Role 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 and write challenging, expert-level scientific problems in computational chemistry, structural biology, and drug discovery, with clear, verifiable solutions.
• Review and evaluate AI model outputs for scientific accuracy, rigor, and depth of reasoning, identifying subtle errors that non-specialists would miss.
• Develop detailed rubrics and reference answers grounded in the primary literature and established methodology.
• Apply domain expertise across areas such as molecular modeling and simulation, protein structure prediction and design, virtual screening and docking, QSAR/ADMET modeling, and proteomics/metabolomics data analysis.
• Provide clear written explanations of your reasoning, so that other experts can follow and validate it.
• Meet quality standards through iterative feedback and peer review cycles.

Required Qualifications (MUST)

• PhD in Computational Chemistry, Structural Biology, Biophysics, Bioinformatics, Medicinal Chemistry, Biochemistry, or a closely related field.
• Hands-on research experience in an academic or industry lab (wetlab experience is a plus).
• Professional written and spoken English (C1 or higher).

Preferred Skills

• Postdoctoral or industry research experience (pharma/biotech) in drug discovery or structural biology.
• Strong publication record, particularly first-author papers in relevant journals.
• Molecular modeling and simulation: GROMACS, AMBER, NAMD, OpenMM, free energy methods (FEP/TI).
• Structure prediction and design: AlphaFold, Rosetta, homology modeling, cryo-EM / X-ray crystallography data interpretation.
• Docking and virtual screening: AutoDock, Glide, Schrödinger Suite, MOE.
• Cheminformatics: RDKit, QSAR/QSPR, ADMET prediction, fingerprinting, library design.
• Proteomics and metabolomics: LC-MS/MS, MaxQuant, DIA/DDA workflows, PTM analysis, untargeted metabolomics.
• Programming: Python (required in practice), plus R, Bash, or similar; experience with ML for molecular property prediction (GNNs, generative models) is a plus.
• Experience with benchmarking, model evaluation, or scientific writing/reviewing.
• Ability to explain complex scientific concepts clearly and precisely in writing.

This is a 100% remote contract role, open to applicants worldwide in the countries the employer accepts.