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Date: Tue Jan 9 03:28:44 2024
Subject: 24.01.09 Computational Chemist (Drug Discovery), QDX Technologies, Singapore
Join us at QDX as we seek to revolutionize the field of computational drug 
design. You will be responsible for developing and implementing our 
end-to-end computational chemistry pipeline which includes molecular 
modeling, quantum chemistry, cheminformatics and machine learning. You will 
engage with our industry and academic partners to use computational methods
to design and optimize lead compounds across different biomolecular targets.
Through continuous experimental feedback, you will iteratively develop our 
computational drug discovery workflow. In this role, you will have the 
opportunity to see the direct impact of your work on real-world problems.

Key Responsibilities

- Develop our in-house molecular modelling pipelines
- Manage projects with external partners; optimize bespoke workflow for 
each programme
- Work closely with software development team to automate workflows where 
- Build robust machine learning models for different predictors using 
classical and quantum mechanical features
- Stay up-to-date with relevant literature; implement and test new methods 
where necessary
- Work collaboratively with a multidisciplinary team to ensure alignment 
across the company


- PhD or MSc in Chemistry, Biochemistry, Bioinformatics, Physics or other 
related fields
- Publications in peer-reviewed academic journals on computational chemistry
or related fields
- Proficiency in coding (Python preferred)
- Working knowledge of command line interface and bash scripting
- Familiarity with using high performance computing clusters and/or cloud 
- Practical experience with molecular docking, molecular dynamics and/or 
Monte Carlo simulations
- Familiarity with energy calculations such as Molecular Mechanics Poisson-
Boltzmann Surface Area (MMPBSA) and Free Energy Perturbation (FEP)
- Ability to work independently and collaboratively
- Excellent communication skills (verbal and written)

- Prior research in computational drug discovery
- Experience with computational chemistry software (e.g. OpenEye, 
Schrdinger, Gaussian and CP2K)
- Strong understanding of quantum mechanics
- Strong Python programming
- Knowledge of enhanced conformational sampling methods such as replica 
exchange and metadynamics

Additional details

Location: Singapore/ Remote
Employment type: Full-time
Interested candidates are invited to submit their resume, accompanied by a 
brief cover letter highlighting their relevant experience and motivation for
the role, to:

We appreciate the interest of all applicants. 
However, only those selected for an interview will be contacted.
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