Computational Enzymology Scientist — Enzyme Mechanisms

Dayhoff Labs; Cambridge (MA); On-site; USD 140,000 - 190,000; Full time

Job summary

Dayhoff Labs in Cambridge, MA, seeks a scientist to simulate enzyme-catalysed reactions from physics up. You will map reaction pathways, compute transition states, and determine what drives catalysis, working with bench scientists to test predictions in vitro and iterating quickly.

The role combines computational chemistry with ML and physics-based methods, collaborating across teams to refine models and accelerate discovery in a fast-moving biotech environment.

Qualifications

• Expertise in enzymatic reaction modelling using QM/MM and free energy methods.
• Strong understanding of enzyme catalysis, kinetics, cofactors, and active-site chemistry.
• Ability to assess method suitability and balance accuracy with computational cost.

Responsibilities

• Characterise mechanisms, transition states, and activation barriers in the active site.
• Pin down the origins of catalysis — the residues, interactions, and dynamics that set rate and selectivity — and use MD to understand how active-site motion shapes the reaction.
• Turn results into concrete, testable proposals for the wet lab, and fold the resulting data back into your models.
• Help physics-based and learned methods strengthen each other as we build them out.

Skills

QM/MM

Free energy methods

Enzyme catalysis

MD simulations

Wet lab collaboration

Job description

Dayhoff Labs in Cambridge, MA, seeks a scientist to simulate enzyme-catalysed reactions from physics up. You will map reaction pathways, compute transition states, and determine what drives catalysis, working with bench scientists to test predictions in vitro and iterating quickly.

The role combines computational chemistry with ML and physics-based methods, collaborating across teams to refine models and accelerate discovery in a fast-moving biotech environment.