Senior / Principal Scientist, Molecular Simulations
Core
Build the physics layer of a drug development AI platform by characterizing binder-target engagement, validating generated designs, and converting simulation output into training signals for generative ML.
Role type
Senior/Principal Scientist, Molecular Simulations
Builds
Drug development AI platform physics layer and automated simulation pipelines
Domain
Computational chemistry / Biophysics / Drug Discovery
Deliverable
production ML models
Required skills
Classical molecular dynamics, Free energy calculation, Enhanced sampling, Structure-based drug design, Python programming, GPU/HPC automation, Force field parameterization
Preferred skills
Peptide/macrocycle simulation, GPCR/PPI target classes, AlphaFold/predicted structure integration, Machine-learned force fields, Workflow orchestration (Snakemake/Nextflow)
Responsibilities
Run and interpret structural/dynamic analysis of ligand-target complexes; Characterize binding sites using MD and enhanced sampling; Triage generated molecules via pose prediction and docking rescoring; Build and validate affinity prediction workflows (FEP, MM-GBSA); Model conformational behavior for non-classical chemotypes; Convert simulation output into structured signals for the generative platform; Build reproducible automated simulation pipelines on GPU cloud or HPC; Partner with medicinal chemistry and pharmacology teams to turn hypotheses into testable designs.
Seniority
Senior/Principal, hands-on IC with method ownership
