Research Scientist, Computational Enzymology

About the role

You will simulate enzyme-catalysed reactions from the physics up to understand the origins of catalysis. By mapping reaction pathways and computing transition states, you will work closely with bench scientists to test predictions and refine models. This role bridges the gap between physics-based simulation and experimental validation to advance synthetic biology and catalysis research.

Responsibilities

• Characterise mechanisms, transition states, and activation barriers in the active site, and compare computed barriers against measured kinetics
• Pin down the origins of catalysis, including 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

Required skills

• Enzymatic reaction modelling
• QM/MM
• Free energy methods
• Enzyme catalysis
• Kinetics
• Cofactors
• Conformational dynamics

Nice to have

• Protein design
• Enzymatic optimization
• Reactive machine-learned potentials
• ML

About the Company

Dayhoff Labs is a research-focused organization working to reverse-engineer the origin of life using AI. They operate with the rigor of a research institute while maintaining the shipping speed of an engineering firm, with headquarters in Cambridge, MA and London, UK.