Computational Chemistry Expert - API Development

Experience: 3–8 years (flexible based on expertise)
About InSilicoMinds
InSilicoMinds focuses on applying computational modeling, simulation, and data-driven approaches to address complex challenges in pharmaceutical research and development. We are looking for a talented Computational Chemistry Expert to support the development and optimization of Active Pharmaceutical Ingredients (APIs) using computational methods and molecular modeling.
The ideal candidate will have expertise in computational chemistry, molecular modeling, and chemical data analysis. Knowledge of synthetic organic chemistry and enzyme chemistry/biocatalysis will be an added advantage.
Key Responsibilities
- Apply computational chemistry and molecular modeling approaches to support API research, development, and process optimization.
- Perform molecular structure analysis, conformational studies, physicochemical property prediction, and structure–property relationship assessments.
- Support retrosynthetic analysis, reaction prediction, and evaluation of potential synthetic routes for API development.
- Apply computational methods to investigate reaction mechanisms, chemical reactivity, selectivity, and reaction energetics.
- Support impurity prediction, intermediate characterization, and the assessment of potential process-related impurities.
- Explore AI/ML-driven approaches for molecular property prediction, reaction prediction, retrosynthesis, and chemical process optimization.
- Integrate computational predictions with experimental chemistry data to guide R&D decisions.
- Collaborate with synthetic chemists, process development scientists, and multidisciplinary R&D teams.
- Prepare technical reports, scientific documentation, and presentations summarizing computational findings.
Required Qualifications
- Master’s degree or Ph.D. in Computational Chemistry, Chemistry, Organic Chemistry, Medicinal Chemistry, or a related scientific discipline.
- Relevant experience in computational chemistry, molecular modeling, cheminformatics, or computational support for pharmaceutical R&D.
- Good understanding of organic chemistry, reaction mechanisms, molecular interactions, and physicochemical properties.
- Familiarity with computational chemistry or molecular modeling tools such as Gaussian, ORCA, Schrödinger, or equivalent platforms.
- Knowledge of Python, RDKit, or other cheminformatics and scientific computing tools is desirable.
- Strong analytical thinking, problem-solving, and scientific communication skills.
Preferred Skills – Added Advantage
- Knowledge of synthetic organic chemistry, retrosynthetic analysis, and API synthesis route development.
- Exposure to enzyme chemistry, biocatalysis, enzymatic reaction modeling, or enzyme engineering.
- Experience in quantum chemistry, reaction energy profiling, transition-state analysis, or computational reaction mechanism studies.
- Familiarity with AI/ML-based chemical reaction prediction, molecular design, and cheminformatics workflows.
- Understanding of pharmaceutical process development, impurity assessment, crystallization, and process optimization.
- Experience correlating computational predictions with experimental results.
Why Join InSilicoMinds?
- Work on innovative computational approaches for pharmaceutical R&D.
- Contribute to the integration of computational chemistry, AI/ML, and API development.
- Collaborate with multidisciplinary scientific teams.
- Participate in challenging projects at the intersection of computational science and pharmaceutical innovation.
How to Apply
Interested candidates are invited to share their updated CV at:
Email: mytreyi@insilicominds.com
Subject: Application – Computational Chemistry Expert, API Development
Join InSilicoMinds and help advance pharmaceutical R&D through computational science and innovation.
#Hiring #InSilicoMinds #ComputationalChemistry #API #PharmaceuticalR&D #SyntheticChemistry #Biocatalysis #Cheminformatics #MolecularModeling #AIinDrugDiscovery

Work arrangement
No