... from target structure analysis through lead optimization • Stay current with the field ... in molecular simulation, including MD, enhanced sampling, and/or free energy methods using tools ...
... from target structure analysis through lead optimization • Stay current with the field ... in molecular simulation, including MD, enhanced sampling, and/or free energy methods using tools ...
Stay current with the field , implementing and adapting methods from the latest literature in ... Deep, hands-on expertise in molecular simulation, including MD, enhanced sampling, and/or free ...
Stay current with the field , implementing and adapting methods from the latest literature in ... Deep, hands-on expertise in molecular simulation, including MD, enhanced sampling, and/or free ...
... go from prototype to a product that external developers depend on. • Familiarity with molecular dynamics simulation concepts (force fields, electrostatics, neighbor lists, periodic boundary ...
... go from prototype to a product that external developers depend on. • Familiarity with molecular dynamics simulation concepts (force fields, electrostatics, neighbor lists, periodic boundary ...
Familiarity with molecular dynamics simulation concepts (force fields, electrostatics, neighbor ... Ways to Stand Out from the Crowd: * You have shipped a GPU-accelerated scientific computing library ...
Familiarity with molecular dynamics simulation concepts (force fields, electrostatics, neighbor ... Ways to Stand Out from the Crowd: * You have shipped a GPU-accelerated scientific computing library ...
Familiarity with molecular dynamics simulation concepts (force fields, electrostatics, neighbor ... Ways to Stand Out from the Crowd: * You have shipped a GPU-accelerated scientific computing library ...
Familiarity with molecular dynamics simulation concepts (force fields, electrostatics, neighbor ... Ways to Stand Out from the Crowd: * You have shipped a GPU-accelerated scientific computing library ...
Develop and apply scalable molecular dynamics (MD) and multiscale simulation workflows for ... This position requires the ability to obtain and maintain a clearance from the Department of Energy.
Develop and apply scalable molecular dynamics (MD) and multiscale simulation workflows for ... This position requires the ability to obtain and maintain a clearance from the Department of Energy.
Develop and apply scalable molecular dynamics (MD) and multiscale simulation workflows for ... This position requires the ability to obtain and maintain a clearance from the Department of Energy.
Develop and apply scalable molecular dynamics (MD) and multiscale simulation workflows for ... This position requires the ability to obtain and maintain a clearance from the Department of Energy.
Computational Chemist
San Francisco, CA · On-site
Design and run molecular dynamics simulations, applying enhanced sampling methods to characterize ... Exposure to early-stage drug discovery programs, from target identification to lead optimization
Computational Chemist
San Francisco, CA · On-site
Design and run molecular dynamics simulations, applying enhanced sampling methods to characterize ... Exposure to early-stage drug discovery programs, from target identification to lead optimization
ML Research Scientist - Atomistic Simulation Models
New York, NY · On-site
$164K - $259K/yr
... AI/ML and molecular simulation to reimagine small molecule drug discovery. * Advance new ... Own impact end-to-end from model conception to sampler design to prospective design tools. * Work ...
ML Research Scientist - Atomistic Simulation Models
New York, NY · On-site
$164K - $259K/yr
... AI/ML and molecular simulation to reimagine small molecule drug discovery. * Advance new ... Own impact end-to-end from model conception to sampler design to prospective design tools. * Work ...
Postdoctoral researcher in AI-driven Molecular Design
Los Alamos, NM · On-site +1
$44K - $60K/yr
Implement high-throughput workflows for molecular property prediction and simulation * Publish ... examples from your academic and research experience. * Evaluation of applications will commence ...
Postdoctoral researcher in AI-driven Molecular Design
Los Alamos, NM · On-site +1
$44K - $60K/yr
Implement high-throughput workflows for molecular property prediction and simulation * Publish ... examples from your academic and research experience. * Evaluation of applications will commence ...
Postdoctoral researcher in AI-driven Molecular Design
Los Alamos, NM · On-site
$44K - $60K/yr
Implement high-throughput workflows for molecular property prediction and simulation * Publish ... examples from your academic and research experience. * Evaluation of applications will commence ...
Postdoctoral researcher in AI-driven Molecular Design
Los Alamos, NM · On-site
$44K - $60K/yr
Implement high-throughput workflows for molecular property prediction and simulation * Publish ... examples from your academic and research experience. * Evaluation of applications will commence ...
... molecular simulation-based computer-aided drug discovery. This position is ideally suited for ... Home Location Campus Busch (RU-New Brunswick) City Piscataway State NJ Location Details Pre ...
... molecular simulation-based computer-aided drug discovery. This position is ideally suited for ... Home Location Campus Busch (RU-New Brunswick) City Piscataway State NJ Location Details Pre ...
CADD / Application Scientist
New York, NY · On-site
... for molecular simulation that can make the chemical and biological systems behind drug discovery more learnable, predictable, and designable. You will be part of the journey from our first protein ...
CADD / Application Scientist
New York, NY · On-site
... for molecular simulation that can make the chemical and biological systems behind drug discovery more learnable, predictable, and designable. You will be part of the journey from our first protein ...
... throughput molecular simulation to search chemical space and prioritize compounds with ... Start from existing methods and code bases (for example FEP, TI, and related alchemical / free ...
... throughput molecular simulation to search chemical space and prioritize compounds with ... Start from existing methods and code bases (for example FEP, TI, and related alchemical / free ...
This role will bridge molecular simulation, cheminformatics, and machine learning to generate ... from the medicinal chemistry team * Build and apply cheminformatics descriptors and QSAR/QSPR ...
This role will bridge molecular simulation, cheminformatics, and machine learning to generate ... from the medicinal chemistry team * Build and apply cheminformatics descriptors and QSAR/QSPR ...
Research/Sr. Research Investigator, Computational Chemistry
Wilmington, DE · On-site
$95K - $121K/yr
... making from target validation through hit identification and lead optimization • Apply and ... molecular simulation, CADD, or drug discovery applications • Demonstrated experience applying ...
Research/Sr. Research Investigator, Computational Chemistry
Wilmington, DE · On-site
$95K - $121K/yr
... making from target validation through hit identification and lead optimization • Apply and ... molecular simulation, CADD, or drug discovery applications • Demonstrated experience applying ...
Research/Sr. Research Investigator, Computational Chemistry
Wilmington, DE · On-site +1
$95K - $121K/yr
... making from target validation through hit identification and lead optimization * Apply and ... Deep expertise in molecular dynamics (MD) simulations, including system setup, execution, enhanced ...
Research/Sr. Research Investigator, Computational Chemistry
Wilmington, DE · On-site +1
$95K - $121K/yr
... making from target validation through hit identification and lead optimization * Apply and ... Deep expertise in molecular dynamics (MD) simulations, including system setup, execution, enhanced ...
Lead Software Developer - GPU-accelerated Free Energy Simulation and Machine Learning Methods
Piscataway, NJ · On-site
$93K/yr
In addition, training in the use of molecular simulation methods is requisite, particularly ... Home Location Campus Busch (RU-New Brunswick) City Piscataway State NJ Location Details Pre ...
Lead Software Developer - GPU-accelerated Free Energy Simulation and Machine Learning Methods
Piscataway, NJ · On-site
$93K/yr
In addition, training in the use of molecular simulation methods is requisite, particularly ... Home Location Campus Busch (RU-New Brunswick) City Piscataway State NJ Location Details Pre ...
Implement model architectures both from the literature and developed in collaboration with our in-house researchers that push the boundaries of molecular simulation. * Enable agent-driven research ...
Implement model architectures both from the literature and developed in collaboration with our in-house researchers that push the boundaries of molecular simulation. * Enable agent-driven research ...
Implement model architectures both from the literature and developed in collaboration with our in-house researchers that push the boundaries of molecular simulation. * Enable agent-driven research ...
Implement model architectures both from the literature and developed in collaboration with our in-house researchers that push the boundaries of molecular simulation. * Enable agent-driven research ...
From Home Molecular Simulation information
See salary details
$11K - $19.4K
0% of jobs
$19.4K - $27.8K
0% of jobs
$27.8K - $36.2K
0% of jobs
$36.2K - $44.6K
0% of jobs
$44.6K - $53K
0% of jobs
$53K - $61.5K
0% of jobs
$65.5K is the 25th percentile. Wages below this are outliers.
$61.5K - $69.9K
52% of jobs
$69.9K - $78.3K
15% of jobs
$78.3K - $86.7K
0% of jobs
$86.7K - $95.1K
1% of jobs
$96.9K is the 75th percentile. Wages above this are outliers.
$95.1K - $103.5K
32% of jobs
$11K
$80.7K
$103.5K
How much do from home molecular simulation jobs pay per year?
As of Jun 15, 2026, the average yearly pay for from home 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 are the most commonly searched types of Molecular Simulation jobs? The most popular types of Molecular Simulation jobs are:
Full-time
Posted 3 days ago
Job description
Job Summary:
Genesis Molecular AI is pioneering foundation models for molecular AI to unlock a new era of drug design and development. They are seeking a ML & Molecular Simulation Scientist to develop and apply methods at the intersection of 3D molecular simulation and machine learning, contributing to drug discovery programs.
Responsibilities:
• Build and apply ML models informed by 3D structural data, including geometric deep learning, equivariant neural networks, and diffusion-based generative models for molecular design and property prediction
• Integrate physics-based and ML + data-driven approaches, combining force field methods, quantum chemistry, and structure-based design with modern ML to improve accuracy and throughput
• Develop and apply simulation methods spanning molecular dynamics, enhanced sampling (metadynamics, replica exchange, umbrella sampling), and free energy calculations (FEP/TI) to support active drug discovery programs
• Contribute to the GEMS platform, improving our generative AI and scoring capabilities, focusing on 3D methods; strengthen ML and physics-based scoring functions (and their intersection), build next-gen force fields
• Work directly with CADD and discovery scientists to apply computational methods across the drug discovery pipeline, from target structure analysis through lead optimization
• Stay current with the field, implementing and adapting methods from the latest literature in geometric ML, biomolecular simulation, and computational drug design
• Communicate scientific results clearly to multidisciplinary teams, including experimental chemists and biologists
Qualifications:
Required:
• Practical experience with 3D machine learning – geometric deep learning, graph neural networks, equivariant architectures (e.g., SE(3)/E(3) networks), or diffusion models applied to molecular data
• PhD (preferred) in computer science, machine learning, chemical engineering, biophysics, physics, or a closely related field; postdoctoral or industry experience is a plus
• Deep, hands-on expertise in molecular simulation, including MD, enhanced sampling, and/or free energy methods using tools such as GROMACS, AMBER, OpenMM, or NAMD
• Familiarity with structure-based drug design workflows: docking, binding site analysis, protein-ligand interaction modeling using tools such as MOE, or PyMOL
• Proficiency in Python and scientific computing libraries (PyTorch, JAX, NumPy, MDAnalysis, RDKit); comfort with HPC environments and scripting for large-scale simulation workflows
• A track record of applying computational methods to real scientific problems, demonstrated through publications, open-source contributions, or industry impact
• Collaborative, curious, and able to move between rigorous method development and fast-paced discovery work
Preferred:
• Familiarity with cheminformatics and ADMET property prediction
• Contributions to open-source simulation or ML tooling
Company:
Genesis Therapeutics unifies AI and biotech to accelerate the discovery of new medicines. Founded in 2019, the company is headquartered in South San Francisco, USA, with a team of 51-200 employees. The company is currently Growth Stage.
Genesis Molecular AI is pioneering foundation models for molecular AI to unlock a new era of drug design and development. They are seeking a ML & Molecular Simulation Scientist to develop and apply methods at the intersection of 3D molecular simulation and machine learning, contributing to drug discovery programs.
Responsibilities:
• Build and apply ML models informed by 3D structural data, including geometric deep learning, equivariant neural networks, and diffusion-based generative models for molecular design and property prediction
• Integrate physics-based and ML + data-driven approaches, combining force field methods, quantum chemistry, and structure-based design with modern ML to improve accuracy and throughput
• Develop and apply simulation methods spanning molecular dynamics, enhanced sampling (metadynamics, replica exchange, umbrella sampling), and free energy calculations (FEP/TI) to support active drug discovery programs
• Contribute to the GEMS platform, improving our generative AI and scoring capabilities, focusing on 3D methods; strengthen ML and physics-based scoring functions (and their intersection), build next-gen force fields
• Work directly with CADD and discovery scientists to apply computational methods across the drug discovery pipeline, from target structure analysis through lead optimization
• Stay current with the field, implementing and adapting methods from the latest literature in geometric ML, biomolecular simulation, and computational drug design
• Communicate scientific results clearly to multidisciplinary teams, including experimental chemists and biologists
Qualifications:
Required:
• Practical experience with 3D machine learning – geometric deep learning, graph neural networks, equivariant architectures (e.g., SE(3)/E(3) networks), or diffusion models applied to molecular data
• PhD (preferred) in computer science, machine learning, chemical engineering, biophysics, physics, or a closely related field; postdoctoral or industry experience is a plus
• Deep, hands-on expertise in molecular simulation, including MD, enhanced sampling, and/or free energy methods using tools such as GROMACS, AMBER, OpenMM, or NAMD
• Familiarity with structure-based drug design workflows: docking, binding site analysis, protein-ligand interaction modeling using tools such as MOE, or PyMOL
• Proficiency in Python and scientific computing libraries (PyTorch, JAX, NumPy, MDAnalysis, RDKit); comfort with HPC environments and scripting for large-scale simulation workflows
• A track record of applying computational methods to real scientific problems, demonstrated through publications, open-source contributions, or industry impact
• Collaborative, curious, and able to move between rigorous method development and fast-paced discovery work
Preferred:
• Familiarity with cheminformatics and ADMET property prediction
• Contributions to open-source simulation or ML tooling
Company:
Genesis Therapeutics unifies AI and biotech to accelerate the discovery of new medicines. Founded in 2019, the company is headquartered in South San Francisco, USA, with a team of 51-200 employees. The company is currently Growth Stage.