Computational Chemistry

About the role

The consultant will own the theoretical modeling and molecular simulation workstream for a nanoscale electrostatic actuator project at Astera. You will drive the computational strategy that connects applied electric fields to the mechanical motion of DNA-origami structures in ionic environments. A core responsibility is to select and implement the right level of theory, ranging from coarse-grained structural models to atomistic explicit-solvent simulations, depending on project needs. You will translate complex biophysical constraints into quantitative simulation protocols that directly inform experimental design and device optimization. The role requires close coordination with design and device-physics leads to ensure that computational predictions remain actionable and aligned with real-world fabrication constraints. You will own the analysis of nanomechanical stiffness, force transmission, and structural dynamics under electrostatic loading. Finally, you will synthesize model outputs into clear narratives that show how simulation results explain or predict experimental outcomes in single-molecule fluorescence and structural biology.

Key facts

What you'll do

• Perform electrostatic actuation modeling to understand how applied fields drive DNA-origami plates through ionic solutions into polymer cushions.
• Calculate voltage-displacement and force behavior using methods such as Poisson-Boltzmann, explicit-ion molecular dynamics, or continuum modeling.
• Analyze nanomechanics, including the stiffness and mechanical modes of the charged plate, force transmitter, and amplifying linkage.
• Generate quantitative predictions for single-molecule fluorescence distances, structural geometry for cryo-EM, and surface-attachment energetics.
• Produce reports comparing theoretical predictions to experimental measurements to inform future design iterations.
• Evaluate when coarse-grained structural models are sufficient and when higher-resolution atomistic detail is required for accuracy.
• Partner with experimentalists to extract quantitative metrics such as FRET-derived distances and cryo-EM structural features for direct comparison.
• Implement systematic workflows that link DNA-origami assembly conditions to interfacial electrostatics and resulting nanomechanical response.
• Translate physical intuition into model parameters that stabilize simulations and improve predictive power across measurement modalities.
• Lead model-based interpretation of discrepancies between predicted actuator behavior and observed experimental trends.
• Define clear success criteria for each modeling milestone so that project progress is measurable and reproducible.
• Maintain up-to-date documentation of methods, assumptions, and rationales to support long-term project continuity.
• Support the translation of simulation insights into design rules for future generations of nanoscale electrostatic devices.
• Contribute to internal discussions that set priorities across modeling, fabrication, and measurement activities.

Requirements

• Hold a PhD in a relevant field with deep expertise in molecular simulation, interfacial electrostatics, and nanomechanics.
• Demonstrated ability to determine the appropriate modeling method for specific problems, including distinguishing when coarse-grained structural models are sufficient.
• Show a proven track record of predicting experimental observables and validating those results against physical measurements.
• Exhibit strong capacity to work closely with design and device-physics leads on a project-based contract with minimal oversight.
• Possess advanced knowledge of Poisson-Boltzmann modeling and its assumptions, limitations, and appropriate domains of use.
• Have hands-on experience with explicit-ion molecular dynamics for ionic solutions near charged interfaces.
• Bring comfort with continuum modeling approaches that bridge atomistic detail to system-level descriptions.
• Show familiarity with DNA-origami simulation frameworks and the challenges of representing folded nucleic acid structures.
• Demonstrate skill in analyzing single-molecule fluorescence data, especially FRET-based distance measurements and their interpretation.
• Have exposure to cryo-EM structural prediction and an understanding of how computed models can complement density maps.
• Be comfortable working in a hybrid environment that blends independent problem-solving with structured collaboration.
• Bring high internal standards and a bias toward action, even when facing poorly defined or multi-scale problems.
• Show evidence of rigorous scientific judgment and the ability to communicate complex methods to non-specialist stakeholders.
• Commit to maintaining professional integrity by basing conclusions on reproducible data and transparent model choices.

Practical notes

This is a hybrid role based in Emeryville, CA, with occasional travel required for in-person collaboration. Candidates should demonstrate a bias toward action, high internal standards, and the ability to solve complex problems with minimal oversight.