Computational Enzymology Scientist — Enzyme Mechanisms & Design

Dayhoff Labs; Cambridge (MA); Hybrid; USD 150,000 - 190,000; Full time

Benefits offered by this job

Visa sponsorship

Job summary

Dayhoff Labs in Cambridge, MA is seeking a scientist to simulate enzyme-catalysed reactions from first principles. Using QM/MM and free-energy methods you will map reaction pathways in the active site, compute transition states and barriers, and determine how mutations influence catalysis.

You will collaborate with our ML and physics teams and work directly with bench scientists—seeing predictions tested in vitro and fed back into your models.

Qualifications

• Expertise in enzymatic reaction modelling using QM/MM and a variety of free energy methods.
• Solid grasp of enzyme catalysis, including mechanism, kinetics, cofactors, and active-site dynamics.

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 — residues, interactions, and dynamics that set rate and selectivity
• Turn results into concrete, testable proposals for the wet lab, and fold data back into models
• Collaborate with physics-based and learned methods teams to strengthen approaches

Skills

QM/MM

Free-energy methods

Enzyme catalysis knowledge

Job description

Dayhoff Labs in Cambridge, MA is seeking a scientist to simulate enzyme-catalysed reactions from first principles. Using QM/MM and free-energy methods you will map reaction pathways in the active site, compute transition states and barriers, and determine how mutations influence catalysis.

You will collaborate with our ML and physics teams and work directly with bench scientists—seeing predictions tested in vitro and fed back into your models.