De Novo Comp Protein Engineer – Metal-Binding Design

AV; Dayton (OH); On-site; USD 89,000 - 135,000; Full time

Benefits offered by this job

Medical, Dental, Vision

401K with company matching

9/80 work schedule

Holiday shutdown

Job summary

AV is seeking a Computational Protein Engineer on the Biological Materials and Processing Research Team in the United States to lead de novo design and structural optimization of proteins for high-affinity metal coordination. This role emphasizes computational modeling, AI-assisted design, and bespoke forcefield generation to model metal-protein interactions for advanced material recovery.

The candidate will collaborate with experimentalists, develop computational pipelines using Rosetta,

Qualifications

• Ph.D. in Computational Chemistry, Biophysics, Protein Engineering, or related field. (Candidates with an M.S. and 5+ years of specialized experience in computational design/forcefield development will be considered).
• Deep proficiency in Molecular Dynamics (MD) simulations and the physics of metal-ligand coordination.
• Fluency in Python and/or C++/Rust for pipeline development and custom script generation.

Responsibilities

• Computational Design & Generative AI: Deploy and refine advanced design suites (e.g., RFDiffusion 2/3, Rosetta, LigandMPNN) to architect novel binding pockets for polyvalent metal cations.
• Forcefield Development: Lead the development and validation of custom metal-ion forcefields for MD simulations, ensuring accurate coordination geometries.
• Quantum Chemistry: Utilize DFT and other QM methods to calculate electronic structures and refine transition-state models for bioinorganic complexes.
• Structural Bioinformatics: Characterize the thermodynamic landscape and conformational stability of engineered scaffolds using high-throughput structural analysis.
• Interdisciplinary Interface: Translate computational predictions into actionable design parameters for the wet lab team and integrate proteins into functional materials (hydrogels/membranes).

Skills

MD simulations

Python

C++/Rust

Rosetta

GROMACS

AMBER

NAMD

RFDiffusion

LigandMPNN

Forcefield development

Education

Ph.D. in Computational Chemistry or Biophysics

MS with 5+ years experience in computational design

Tools

GROMACS

AMBER

NAMD

Rosetta

RFDiffusion 2/3

LigandMPNN

Job description

AV is seeking a Computational Protein Engineer on the Biological Materials and Processing Research Team in the United States to lead de novo design and structural optimization of proteins for high-affinity metal coordination. This role emphasizes computational modeling, AI-assisted design, and bespoke forcefield generation to model metal-protein interactions for advanced material recovery.

The candidate will collaborate with experimentalists, develop computational pipelines using Rosetta,