Physics and ML Driven Models for Biomolecular Simulation

The Opportunity

A molecular simulation can be no more reliable than the force field beneath it, and small inaccuracies in how a model represents molecular interactions carry into every prediction that depends on it. This role centers on closing that gap: building force fields of higher accuracy for simulating biomolecules and drug-like molecules, so that atomic-level models can guide the design of highly selective, precisely aimed therapies.

The client is a New York City computational research organization that studies biologically and pharmaceutically important molecules at atomic resolution and uses those insights to design drugs.

The Research Environment

Force field development here draws on physics, chemistry, and machine learning at once, and the role works in close collaboration with the client’s drug discovery team. The client pairs specialized, purpose-built hardware for accelerating molecular dynamics with high-speed commodity computing, and combines both with machine learning and other computational methods. That infrastructure supports drug discovery programs the client pursues both independently and with outside partners.

What You’ll Do

• Formulate new parameterization strategies that raise the accuracy of force fields for biomolecular simulation.
• Model molecular interactions with physics-based approaches, machine learning methods, or a combination of both.
• Derive parameters for ligands and other small molecules relevant to the client’s drug discovery programs.
• Validate and verify new and revised force fields, checking that each performs as intended.
• Simulate biomolecular systems on specialized, large-scale computing infrastructure to test how parameter choices hold up in practice.
• Partner with the drug discovery team, explaining modeling decisions and aligning force field work with the questions their programs raise.

What You Bring

Required

• A Ph.D. in Chemistry, Chemical Physics, Computational Chemistry, Biophysics, or a related discipline
• Strong research ability, demonstrated by a history of original contributions and concrete results; the client weighs this above expertise in any particular subfield

Also Valued

• Solid command of Physics, Machine Learning, or both, combined with knowledge of Chemistry
• Ability to explain technical reasoning to experts and non-specialists alike, supporting close work with the drug discovery team
• Experience in any of these areas: Physics-Based Force Field development, Machine Learning approaches to Force Field construction, novel Parameterization strategies, Ligand and Small Molecule Parameterization, or Force Field Validation and Verification

Paths Into This Role

Candidates whose doctoral research centered on chemistry, chemical physics, computational chemistry, or biophysics will find their training maps directly onto this work. Researchers from closely related fields who have built force fields, parameterized molecules, or applied machine learning to molecular systems should also see themselves here, since the client places a strong research record ahead of any single specialty.

Compensation & Total Rewards

• Base salary: $260,000–$400,000 annually, with the client setting the final figure based on factors that include prior experience and educational background
• Variable compensation: a signing bonus and a year-end bonus
• Benefits: a generous benefits package, including support for relocation and immigration
• Work arrangement: hybrid, with office days Tuesday through Thursday and optional remote work on Mondays and Fridays

Joining StaffRight Associates

When you partner with StaffRight Associates in your search for your next role, you’re doing more than pursuing a job, you’re aligning yourself with a team of experts committed to placing top-tier talent in truly impactful positions. We take pride in fostering professional growth and connecting forward-thinking individuals with organizations that value innovation and excellence. We look forward to showcasing your expertise in a way that resonates with our clients and opens the door to meaningful opportunities.