... 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 ...
... 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 ...
... simulations, building ML models grounded in physical intuition, and collaborating directly with ... field; postdoctoral or industry experience is a plus * Deep, hands‑on expertise in molecular ...
... simulations, building ML models grounded in physical intuition, and collaborating directly with ... field; postdoctoral or industry experience is a plus * Deep, hands‑on expertise in molecular ...
... simulations, building ML models grounded in physical intuition, and collaborating directly with ... field; postdoctoral or industry experience is a plus * Deep, hands-on expertise in molecular ...
... simulations, building ML models grounded in physical intuition, and collaborating directly with ... field; postdoctoral or industry experience is a plus * Deep, hands-on expertise in molecular ...
Postdoctoral Fellow, Biochemistry & Molecular Bio
Galveston, TX · On-site
$46K - $62K/yr
The postdoctoral fellow will conduct, report and present research in his/her field of study under ... Familiarity with molecular simulation methods (e.g., molecular dynamics, coarse-grained modeling ...
Postdoctoral Fellow, Biochemistry & Molecular Bio
Galveston, TX · On-site
$46K - $62K/yr
The postdoctoral fellow will conduct, report and present research in his/her field of study under ... Familiarity with molecular simulation methods (e.g., molecular dynamics, coarse-grained modeling ...
Postdoctoral Fellow, Biochemistry & Molecular Bio
Galveston, TX · On-site
$46K - $62K/yr
The postdoctoral fellow will conduct, report and present research in his/her field of study under ... Familiarity with molecular simulation methods (e.g., molecular dynamics, coarse-grained modeling ...
Postdoctoral Fellow, Biochemistry & Molecular Bio
Galveston, TX · On-site
$46K - $62K/yr
The postdoctoral fellow will conduct, report and present research in his/her field of study under ... Familiarity with molecular simulation methods (e.g., molecular dynamics, coarse-grained modeling ...
Postdoctoral Fellow, Biochemistry & Molecular Bio
Galveston, TX · On-site
$46K - $62K/yr
The postdoctoral fellow will conduct, report and present research in his/her field of study under ... Familiarity with molecular simulation methods (e.g., molecular dynamics, coarse-grained modeling ...
Postdoctoral Fellow, Biochemistry & Molecular Bio
Galveston, TX · On-site
$46K - $62K/yr
The postdoctoral fellow will conduct, report and present research in his/her field of study under ... Familiarity with molecular simulation methods (e.g., molecular dynamics, coarse-grained modeling ...
Postdoctoral Research Associate in AI-Accelerated Molecular and Materials Modeling
Los Alamos, NM · On-site
Experience performing atomistic simulations of molecular and/or condensed-phase systems ... For more information about the Postdoc Program, go to Contact: * Dr. Sergei Tretiak (serg@lanl.gov)
Postdoctoral Research Associate in AI-Accelerated Molecular and Materials Modeling
Los Alamos, NM · On-site
Experience performing atomistic simulations of molecular and/or condensed-phase systems ... For more information about the Postdoc Program, go to Contact: * Dr. Sergei Tretiak (serg@lanl.gov)
Postdoctoral Research Associate in AI-Accelerated Molecular and Materials Modeling
Los Alamos, NM · On-site
Experience performing atomistic simulations of molecular and/or condensed-phase systems ... For more information about the Postdoc Program, go to Contact: * Dr. Sergei Tretiak (serg@lanl.gov)
Postdoctoral Research Associate in AI-Accelerated Molecular and Materials Modeling
Los Alamos, NM · On-site
Experience performing atomistic simulations of molecular and/or condensed-phase systems ... For more information about the Postdoc Program, go to Contact: * Dr. Sergei Tretiak (serg@lanl.gov)
... simulations, building ML models grounded in physical intuition, and collaborating directly with ... field; postdoctoral or industry experience is a plus * Deep, hands‑on expertise in molecular ...
... simulations, building ML models grounded in physical intuition, and collaborating directly with ... field; postdoctoral or industry experience is a plus * Deep, hands‑on expertise in molecular ...
... molecular simulations or integrative modeling. * Provide scientific guidance and training to ... D. in structural biology, biophysics, cell biology, biochemistry, or related field; postdoctoral ...
... molecular simulations or integrative modeling. * Provide scientific guidance and training to ... D. in structural biology, biophysics, cell biology, biochemistry, or related field; postdoctoral ...
Scientist
Kansas City, MO · On-site
... molecular simulations or integrative modeling. * Provide scientific guidance and training to ... D. in structural biology, biophysics, cell biology, biochemistry, or related field; postdoctoral ...
Scientist
Kansas City, MO · On-site
... molecular simulations or integrative modeling. * Provide scientific guidance and training to ... D. in structural biology, biophysics, cell biology, biochemistry, or related field; postdoctoral ...
Postdoctoral Fellow - Atomistic Simulations and AI for Materials Design
Baltimore, MD · On-site
$48K - $66K/yr
Kamal Choudhary at Johns Hopkins University, invites applications for a Postdoctoral Fellow ... molecular simulations, and cutting-edge AI techniques including graph neural networks (GNNs) and ...
Postdoctoral Fellow - Atomistic Simulations and AI for Materials Design
Baltimore, MD · On-site
$48K - $66K/yr
Kamal Choudhary at Johns Hopkins University, invites applications for a Postdoctoral Fellow ... molecular simulations, and cutting-edge AI techniques including graph neural networks (GNNs) and ...
POSTDOCTORAL ASSOCIATE
New York, NY · On-site
$65K/yr
Description POSTDOCTORAL ASSOCIATE New York University Tandon School of Engineering The Department ... molecular simulations. * Write, maintain, and disseminate software and/or AI models developed ...
POSTDOCTORAL ASSOCIATE
New York, NY · On-site
$65K/yr
Description POSTDOCTORAL ASSOCIATE New York University Tandon School of Engineering The Department ... molecular simulations. * Write, maintain, and disseminate software and/or AI models developed ...
NY · On-site
$48K - $65K/yr
Karplus Postdoc position on computational modeling and MD simulations Date 2026-07-06 Location ... Molecular Dynamics (MD) simulations. #J-18808-Ljbffr
NY · On-site
$48K - $65K/yr
Karplus Postdoc position on computational modeling and MD simulations Date 2026-07-06 Location ... Molecular Dynamics (MD) simulations. #J-18808-Ljbffr
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 ... Employment Status Full Time Appointment Type Postdoc Postdoc Contact Details Contact Name Email ...
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 ... Employment Status Full Time Appointment Type Postdoc Postdoc Contact Details Contact Name Email ...
Postdoctoral Associate
Blacksburg, VA · On-site
Postdoctoral Associate * 536659 * Food Science and Technology * Research Faculty * Agriculture ... Research experiences in machine learning and molecular simulation * Demonstrated a strong ...
Postdoctoral Associate
Blacksburg, VA · On-site
Postdoctoral Associate * 536659 * Food Science and Technology * Research Faculty * Agriculture ... Research experiences in machine learning and molecular simulation * Demonstrated a strong ...
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 ... Applicants with US citizenship will also be considered for the Metropolis Postdoctoral Fellowship ...
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 ... Applicants with US citizenship will also be considered for the Metropolis Postdoctoral Fellowship ...
Postdoctoral Scholar - Thermodynamic Computing
$99K - $110K/yr
The Molecular Foundry at Lawrence Berkeley National Laboratory (LBNL) is seeking a Postdoctoral ... The postdoc will use large-scale simulations at NERSC to explore the basic physics of thermodynamic ...
Postdoctoral Scholar - Thermodynamic Computing
$99K - $110K/yr
The Molecular Foundry at Lawrence Berkeley National Laboratory (LBNL) is seeking a Postdoctoral ... The postdoc will use large-scale simulations at NERSC to explore the basic physics of thermodynamic ...
Familiarity with atomistic or molecular-simulation software and interfaces, such as DeepMD, NEXMD ... Opportunities to connect, network, and grow through the Berkeley Lab Postdoc Association, including ...
Familiarity with atomistic or molecular-simulation software and interfaces, such as DeepMD, NEXMD ... Opportunities to connect, network, and grow through the Berkeley Lab Postdoc Association, including ...
Position Details Position Information Recruitment/Posting Title Postdoc - Drug Discovery ... molecular simulation-based computer-aided drug discovery. This position is ideally suited for ...
Position Details Position Information Recruitment/Posting Title Postdoc - Drug Discovery ... molecular simulation-based computer-aided drug discovery. This position is ideally suited for ...
Molecular Simulations Postdoc information
What are popular job titles related to Molecular Simulations Postdoc jobs?
For Molecular Simulations Postdoc jobs, the most frequently searched job titles are:
ML & Molecular Simulation Scientist
San Mateo, CA • On-site
Genesis Molecular AI
Full-time
Re-posted 29 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 impactful 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 impactful 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.