Work closely with a multidisciplinary team of ML scientists, computational chemists,medicinal chemists, and structural biologists to develop, evaluate and implement novelmethods in the computational biology of proteins.
Contribute to drug discovery projects by applying state-of-the-art SBDD techniques and performing exploratory and large-scale Molecular Dynamics simulations
Refine existing algorithms for Alchemical Free Energy calculation, prepare data, and use cases to benchmark the algorithms. Set up and analyze computational experiments
Requirements
Background in Computational Chemistry, Structural Biology, Biophysics, or related field
Familiarity or expertise with biomolecular free energy calculations, including but not limited to Alchemical Free Energy calculations, NEQ-switching, Metadynamics, Expanded ensemble calculations
Experience with biomolecular simulation software and algorithms implemented in OpenMM, Gromacs, Amber, Plumed, MOE
Hands-on experience contributing to a software project with two or more developers or an appropriate demonstration of the ability to work collaboratively
Excellent written and oral English communication skills
Ability to write maintainable code in Python. Experience in C/C++ is desirable but not essential
Scientific presentation skills, familiarity with data visualization tools and libraries: PyMol, ChimeraX, VMD, Plotly, Matplotlib
Desirable skills
Acquaintance with trends in computational chemistry and molecular simulations
Experience with Version Control Systems and knowledge of best VC practices in git, GitLab
Background in ML/DL and application to biological and structural data
Experience with chemoinformatics and CADD
Familiarity with practices for unit testing, continuous integration, and software documentation
Ability to learn new tools and libraries fast
Please send your CV to career@insilicomedicine.com