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

Micro1; India; Remote; INR 8,451,000 - 13,146,000; Part time

Job summary

Cashback24x7 seeks a Computational Chemistry, Structural Biology & Drug Discovery Scientist (PhD) to work remotely as a contractor. You'll train AI systems by crafting challenging scientific problems and evaluating model outputs with high rigor.

Your work spans molecular modeling, docking, and proteomics data analysis, with emphasis on clear reasoning and literature-grounded solutions. The role requires a PhD and hands-on research experience, plus strong English communication.

Qualifications

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

Responsibilities

• Design and write expert-level scientific problems in computational chemistry, structural biology, and drug discovery with verifiable solutions.
• Review AI model outputs for scientific accuracy and depth of reasoning.
• Develop rubrics and reference answers grounded in primary literature and methods.
• Apply domain expertise across molecular modeling, protein structure prediction, docking, QSAR/ADMET, proteomics/metabolomics.
• Provide clear written explanations of reasoning for other experts to validate.
• Meet quality standards through iterative feedback and peer review.

Skills

Python (required)

English proficiency

Lectures & scientific writing

Experience in wetlab

Molecular modeling and simulation

Drug discovery experience

Communication of complex concepts

Education

PhD in Computational Chemistry

Tools

GROMACS

AMBER

NAMD

OpenMM

Rosetta

AlphaFold

AutoDock

Schrödinger Suite

MOE

RDKit

MaxQuant

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.