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Molecular Simulation Jobs (NOW HIRING)

Genesis Molecular AI

Senior CADD Scientist

San Diego, CA · On-site +1

$97.10K - $132.70K/yr

Genesis Molecular AI is assembling a world-class computational chemistry team to revolutionize drug discovery through cutting-edge machine learning and biophysical simulation. We are seeking a Senior ...

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Computational Chemist

San Francisco, CA · On-site

Design and run molecular dynamics simulations, applying enhanced sampling methods to characterize protein-ligand binding and conformational dynamics * Engineer and optimize data pipelines that handle ...

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How much do molecular simulation jobs pay per year?

As of May 31, 2026, the average yearly pay for molecular simulation in the United States is $80,687.00, according to ZipRecruiter salary data. Most workers in this role earn between $69,000.00 and $98,500.00 per year, depending on experience, location, and employer.

What is a Molecular Simulation job?

A Molecular Simulation job involves using computational techniques to model and analyze molecular systems at the atomic level. Professionals in this field apply physics-based algorithms and software to study material properties, chemical reactions, and biological processes. They work in industries such as pharmaceuticals, materials science, and energy to optimize product development and research. Strong skills in computational chemistry, physics, and programming are essential for this role.

What are the key skills and qualifications needed to thrive in the Molecular Simulation position, and why are they important?

To thrive in Molecular Simulation, you need a solid background in chemistry, physics, or computational science, often at the graduate level, with expertise in molecular modeling and statistical mechanics. Familiarity with industry-standard simulation software (such as GROMACS, AMBER, or CHARMM), programming languages (like Python or C++), and high-performance computing platforms is essential. Strong analytical thinking, attention to detail, and effective communication are valuable soft skills in this role. These competencies are crucial for accurately modeling molecular systems, interpreting results, and collaborating with multidisciplinary teams in research or industry settings.

What are some common challenges faced by professionals in molecular simulation roles?

Professionals in molecular simulation often encounter challenges such as optimizing computational workloads, troubleshooting simulation errors, and interpreting complex data outputs. Balancing the accuracy of simulations with computational efficiency can also be demanding, especially when working with large biomolecular systems or advanced algorithms. Additionally, staying abreast of rapidly evolving software tools and scientific methodologies requires ongoing learning and adaptation. Being able to collaborate with experimental scientists and clearly communicate results is important for integrating simulation findings into broader research projects.
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Molecular Simulation jobs near you
Infographic showing various Molecular Simulation job openings in the United States as of May 2026, with employment types broken down into 76% Full Time, 22% Part Time, and 2% Contract. Highlights an 91% Physical, and 9% Remote job distribution, with an average salary of $80,687 per year, or $38.8 per hour.

Manager, Molecular Simulation Engineering

NVIDIA AI

Santa Clara, CA • On-site

Full-time

Posted 8 days ago

Job description

Job Summary:
NVIDIA AI is a leader in computer graphics and accelerated computing, now focusing on AI to shape the future of computing. They are seeking a hands-on technical manager to lead the Molecular Simulation Engineering team, responsible for developing GPU-native simulation software for the scientific community.
Responsibilities:
• Lead, hire, and develop software engineers within a collaborative unit; build a culture of ownership, engineering excellence, and direct collaboration with researchers and authorities in the field.
• Define vision, strategy, and roadmap for the division's GPU-accelerated simulation software.
• Own end-to-end delivery across multiple workstreams; align partners, lead cross-team dependencies, and drive predictable execution.
• Partner with Applied Science teams to translate research prototypes into production-quality, benchmarked software.
• Build and maintain relationships with the community dedicated to molecular dynamics' modeling to ensure the team is delivering what the community needs.
• Drive engineering completion: code quality, CI/CD, multi-SKU validation, and documentation standards.
• Communicate progress, risks, and decisions clearly.
Qualifications:
Required:
• 8+ overall years of software engineering experience, including 3+ years being responsible for an engineering team with direct reports.
• Strong technical foundation in GPU computing and high-performance scientific software; ability to review builds, influence architectural directions, and maintain a high engineering standard across the team's work.
• Experience shipping production GPU libraries, scientific computing software, or developer-facing APIs — you understand what it takes to go from prototype to a product that external developers depend on.
• Familiarity with molecular dynamics simulation concepts (force fields, electrostatics, neighbor lists, periodic boundary conditions) sufficient to engage credibly with both colleagues and the MD simulator community.
• Proven record to lead multi-functional dependencies, work across interpersonal boundaries without direct authority, and communicate technical progress clearly to senior leadership.
• BS/MS in Computer Science, Computational Science, Physics, Chemistry, or a related field, or equivalent experience.
Preferred:
• You have shipped a GPU-accelerated scientific computing library or supplied to a major open-source MD simulation engine.
• PhD-level education or comparable experience in computational chemistry, biophysics, applied mathematics, or computer science with a focus on HPC or scientific computing.
• Experience with GPU compiler toolchains or kernel delivery mechanisms.
• You have worked across the boundary between applied science and engineering — taking algorithmic research and turning it into a shipped, benchmarked product.
• Active engagement in the MD simulation or computational chemistry community through publications, conference talks, or open-source contributions.
Company:
Explore the latest breakthroughs made possible with AI. Founded in , the company is headquartered in Santa Clara, CA, US, , with a team of 10001+ employees. The company is currently Late Stage.

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