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Computational Chemistry Expert
InSilicoMinds
posted 1mon ago
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Job Description
We are looking for a highly skilled and motivated Computational Chemistry Expert with hands-on experience in retrosynthesis and reaction simulation. The ideal candidate will have deep expertise in computational chemistry tools and software, with a focus on optimizing reaction pathways to achieve high yields, minimal impurities, and selective production of specific isomers and polymorphs.
Key Responsibilities :
- Lead retrosynthesis projects aimed at developing efficient synthetic routes for pharmaceutical compounds.
- Simulate reaction pathways and optimize reaction conditions, including solvent selection, temperature, and reagent concentrations, to maximize desired product yield.
- Address challenges related to regioselectivity, stereoselectivity, and polymorphism, ensuring the selective formation of specific isomers and crystalline forms.
- Collaborate with cross-functional teams, including synthetic chemists and formulators, to translate computational insights into experimental protocols.
- Utilize advanced computational chemistry tools and software to predict reaction outcomes, impurity formation, and scalability of processes.
- Continuously explore new computational methodologies and contribute to the development of in silico tools and workflows within the organization.
- Present and defend findings and strategies in project meetings, contributing to decision-making processes.
Qualifications :
- Ph.D./ master s in computational chemistry, Organic Chemistry, or a related field, with strong knowledge of retrosynthesis and reaction mechanism modeling.
- Proven experience in simulating chemical reactions and optimizing reaction parameters to improve yield, reduce impurities, and control isomer or polymorph formation.
- Proficiency in computational chemistry software, such as Gaussian, Schr dinger, ORCA, or similar tools.
- Familiarity with molecular modeling techniques, including quantum chemistry, molecular dynamics, and thermodynamic simulations.
- Strong analytical skills and problem-solving abilities with attention to detail.
- Excellent communication skills and ability to work in a collaborative, interdisciplinary team environment.
Preferred Experience :
- Experience with cheminformatics tools and databases for reaction prediction.
- Knowledge of AI or machine learning applications in retrosynthesis or reaction optimization.
- Experience in the pharmaceutical or chemical industry, especially in synthetic route design or process optimization.
Employment Type: Full Time, Permanent
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