Computational Chemistry / Theory Consultant

Responsibilities

• Model electrostatic actuation — how an applied field drives the charged DNA-origami plate through an ionic solution and into a polymer cushion — using appropriate methods (e.g., Poisson–Boltzmann, explicit-ion molecular dynamics, or continuum modeling) to predict the device's voltage–displacement and force behavior.
• Model the actuator's nanomechanics: the stiffness and mechanical modes of the plate, force transmitter, and amplifying linkage, and the coupled electro-mechanical response.
• Predict single-molecule fluorescence (FRET) distances, expected structural geometry (for cryo-EM comparison), operational force-distance-voltage surfaces, and surface-attachment energetics, giving the experimental team a quantitative theoretical baseline.
• Deliver prediction-versus-measurement comparison reports that flag where the device diverges from theory and guide the next design iteration.

Qualifications and Experience

• PhD-level expertise in molecular simulation and interfacial electrostatics (e.g., Poisson–Boltzmann, explicit-ion molecular dynamics, or continuum methods) and in nanomechanics, ideally at bio–inorganic interfaces.
• Judgment about which method fits which question — in particular, when coarse-grained structural models are and are not adequate for electrostatics.
• Demonstrated experience predicting experimental observables (fluorescence, force spectroscopy, electrostatics) and validating them against measurement.
• Availability for a project-based contract engagement from the program's start, working closely with the design and device-physics leads.