Computational Chemistry – Theory Consultant

Requirements

• 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.

Expertise in molecular simulation and interfacial electrostatics, with a strong focus on predicting experimental observables and validating them against measurements. Proficient in modeling nanomechanics and electro-mechanical responses at bio-inorganic interfaces.

• PhD-Level Expertise in Molecular Simulation
• Interfacial Electrostatics
• Nanomechanics Modeling
• Predicting Experimental Observables
• Validation Against Measurement

• Poisson–Boltzmann Method
• Explicit-Ion Molecular Dynamics
• Continuum Modeling
• Electrostatic Prediction
• Force Spectroscopy
• Single-Molecule Fluorescence (FRET)
• Quantitative Theoretical Baseline
• Mechanical Modes Analysis
• Voltage–Displacement Prediction
• Surface-Attachment Energetics

• Judgment in Method Selection
• Collaboration with Design Teams

• Bio-Inorganic Interfaces
• Electro-Mechanical Response
• Device Physics
• Experimental Comparison Reports