47 jobs for Molecular Dynamics

Principal Scientist, Computational Sciences - Protein Structure Prediction and Design USD 156K-190K

Active Learning | Bayesian optimization | Benchmarking | Computational pipelines | Diffusion Models

401k plan | Dental insurance | Disability insurance | Employee assistance program | Flexible time off

Senior-level Full Time

San Diego Campus Point - CA, …

1d ago

Chemistry & Python Expert - Freelance AI Trainer USD 70K

Autodock Vina | Docking | GROMACS | Linux | Molecular Dynamics

Flexible schedule | Part-time project-based work | Remote work

Senior-level Freelance

India - Remote R

1d ago

Chemistry & Python Expert - Freelance AI Trainer CAD 70K

Autodock Vina | Basis set | Convergence testing | Docker | GROMACS

Freelance project-based work | Part-time schedule

Senior-level Freelance

Canada - Remote R

1d ago

Sr. Data Scientist – Computational Drug Discovery CAD 117K-159K

AWS | Active Learning | Amber | Containerization | Cryo-EM

Senior-level Full Time

Canada - Burnaby

2d ago

Research Scientist, AI Research USD 116K-182K

3D Machine Learning | ADMET Prediction | Affinity prediction | All Atom Molecular Dynamics | BBB Prediction

Mid-level Full Time

USA - MA - Cambridge, United …

2d ago

Senior Scientist I Computational Chemistry USD 106K-202K

ADMET | Artificial Intelligence | Atomistic modeling | C plus plus | Computer Modeling

401k | Dental insurance | Health insurance | Paid time off | Vision insurance

Senior-level Full Time

North Chicago, IL, United States R

2d ago

2026 New College Grad - Computational Chemist / Materials Scientist (Machine Learning – Reactive MLIPs) - Doctorate Degree USD 138K-190K

ASE | Active Learning | AiiDA | Atomistic modeling | Bayesian Methods

Employee development programs | Full-time position | HPC access | Relocation assistance | Travel opportunities

None Full Time

Santa Clara,CA, United States

3d ago

Senior Scientist II, Computational Chemistry USD 149K-186K

ADME and PK | Bash | C# | Cheminformatics | Computational Chemistry

Senior-level Full Time

Redwood City, California, United States

3d ago

Computational Biologist - Protein Engineering USD 150K-250K

AWS | Amazon Web Services | CUDA | Conda | Deep learning

Relocation support

Entry-level Full Time

San Francisco, CA, US

3d ago

AI Research Scientist - Machine Learning for Behavioral AI USD 174K-250K

3D conformers | ASE | Agent systems | Alignment | Autoregressive models

Mid-level Full Time

Pasadena, CA

3d ago

Postdoctoral Research Associate – Computational Structural Biology & Chemistry USD 59K-64K

AI machine learning | All Atom Modeling | Biomolecular Simulation | Coarse Grained Modeling | Density Functional Theory

Dental insurance | Employee assistance program | Flexible spending accounts | Health insurance | Life insurance

Mid-level Full Time

ATRB - Biosciences Facilities Advanced Teaching …

4d ago

Head of Computational Chemistry USD 210K-274K

ADME | Active Learning | Chemical Data | Chemical Data Quality | Cheminformatics

Executive-level Full Time

San Francisco, CA

6d ago

Computational Materials Scientist INR 1105K-1600K

Ab Initio | Ab initio methods | C++ | Coarse Grained Methods | Computational Chemistry

Annual vacations and holidays | Day care assistance program | Medical plans | Relocation program | Retirement benefits

Mid-level Full Time

Bangalore, KA, IN, 560066 R

8d ago

Chemist with Python Experience - Freelance AI Trainer USD 152K

Autodock Vina | Basis sets | Conda | Convergence thresholds | Density Functional Theory

Flexible schedule | Project based work | Remote work

Mid-level Freelance

South Africa - Remote R

9d ago

Chemistry & Python Expert - Freelance AI Trainer USD 70K

Autodock Vina | Basis set | CREST | Docking | Force Field

Flexible scheduling | Project based work

Senior-level Freelance

India - Remote R

9d ago

Chemistry & Python Expert - Freelance AI Trainer USD 34K

Autodock Vina | Basis set | Cheminformatics | Containerized Execution | Convergence thresholds

Remote work opportunities

Senior-level Freelance

Brazil - Remote R

9d ago

Chemical Data Scientist USD 122K-167K

Computational Chemistry | Data Analysis | Data Engineering | Data Visualization | Data integration

401k matching | Career growth | Dental insurance | Medical insurance | Vision insurance

Senior-level Full Time

Owned, United States

9d ago

Senior Computational Research Scientist USD 104K-186K

ChemProp | Chemical informatics | Computational Chemistry | Data Mining | High Performance

Senior-level Full Time

Remote - TN, United States R

10d ago

Senior Director, AIRx Computational Chemistry USD 212K-333K

ADMET | ADMET modeling | Cheminformatics | Cryo-EM | Crystallography

401k plan | Company holidays | Dental insurance | Hybrid work | Life insurance

Senior-level Full Time

USA - MA - Cambridge, United …

10d ago

Research Scientist - Quantum Chemistry - Global Frontier Tech Recruitment Program - 2027 Start (PhD) USD 212K-450K

Enhanced sampling | Field development | Force Field | Force field development | Language Models

Entry-level Full Time

San Jose, California, United States

16d ago

AI Research Scientist — Agentic AI for Materials Discovery USD 147K-208K

ASE | Agent systems | Cheminformatics | Computational Chemistry | Gaussian

Entry-level Full Time

Redmond, WA | Pasadena, CA

19d ago

Senior Scientist, Computational Chemistry USD 137K-172K

Cheminformatics | Co-folding | De Novo | De novo molecular design | MMGBSA

401k matching | Flexible spending account | Health insurance | Onsite gym | Uncapped vacation

Senior-level Full Time

San Diego HQ

21d ago

Research Fellow, Computational Chemistry – 8+ years EUR 60K-65K

ADMET Prediction | Benchmarking | Biological Data | Biological Data Standardization | Chemical Data

Senior-level Full Time

Lyon, Auvergne-Rhône-Alpes, France

22d ago

Computational Polymer Chemist EUR 67K-88K

Biopolymer | Data Engineering | Data Science | Database Management System | Deep learning

Bridge days | Employee Choice Budget | Time off | Vacation days

Mid-level Full Time

Leiden, Netherlands

24d ago

Scientist, Computational Chemistry GBP 75K-101K

ABFE | ADMET | AWS | Alchemical transformations | Amber

Senior-level Full Time

United Kingdom - Remote R

24d ago

Genome Editing Scientist--Bioinformatics USD 94K-141K

ATAC-seq | Amplicon sequencing | CRISPR-Cas | Chromatin Accessibility | Data Visualization

Dental | Health care | Paid time off | Retirement | Sick leave

Mid-level Full Time

Chesterfield, Missouri, US

27d ago

Senior Principal Research Scientist, Computational Drug Discovery Optimization Team Lead USD 177K-336K

Cheminformatics | Data Science | Drug Discovery | Drug design | Ligand docking

401k | Dental insurance | Health insurance | Long-term incentive program | Paid time off

Executive-level Full Time

North Chicago, IL, United States

27d ago

Lead Scientific Developer – Biologics & Protein Design USD 125K-218K

3D Modeling | AI | Deep learning | Machine Learning | Molecular Dynamics

Senior-level Full Time

SANTA FE 01, United States

28d ago

Lead Scientific Developer – Biologics & Protein Design USD 125K-218K

Amazon Web Services | Biochemistry | C++ | Cloud Computing | Computational Chemistry

Senior-level Full Time

SANTA FE 01, United States

28d ago

Scientific Software Developer II – Modeler USD 130K-200K

3D QSAR | Binding Free Energy Calculations | Binding free energy | Cheminformatics | Deep learning

Mid-level Full Time

SANTA FE 01, United States

29d ago

Principal Computational Chemist EUR 65K-85K

ADMET | ADMET modeling | CCDC | Cheminformatics | Drug design

Flexible work arrangements | Remote work up to two days per week | Visa sponsorship

Senior-level Contract Full Time

Paris

1mo ago

Principal Scientist, Computational Chemistry USD 202K-236K

Active Learning | Alphafold | Cheminformatics | Cloud Computing | Computational Chemistry

Senior-level Full Time

SSF, United States

1mo ago

AI/ML Scientist USD 120K-200K

Autoregressive models | Cloud Computing | Computational Biology | Data Engineering | Deep learning

On-site work | Relocation support

Mid-level Full Time

Boston, MA or San Francisco, CA

1mo ago

Computational Chemistry Senior Research Scientist USD 125K-188K

ADME modeling | Cheminformatics | Data Analysis | Data Mining | Free energy

401k matching | Annual bonus | Annual equity awards | Charitable donation matching | Commuting subsidy

Senior-level Full Time

5005 - Vertex US - San … R

1mo ago

Computational Chemist INR 700K-900K

Ab Initio | C# | ChemProp | Density Functional Theory | Feature Engineering

Mid-level Full Time

Bangalore,IND, India

1mo ago

Computational Materials Scientist, Modeling Services USD 120K-145K

Bash | High Performance | High-Performance Computing | Linux | Molecular Dynamics

401k | Catered meals | Commuter benefits | Dental/vision | Flexible work schedule

Mid-level Full Time

Portland

1mo ago

Principal Machine Learning Scientist USD 123K-185K

Data Analysis | Deep learning | Dimensional data | Generative Models | High Dimensional Data

Dental insurance | Healthcare | Paid time off | Retirement benefits | Sick leave

Senior-level Full Time

Cambridge, Massachusetts, US

1mo ago

Postbaccalaureate Fellow in Experimental or Computational Biophysics USD 55K-55K

Artificial Intelligence | Biophysical characterization | Data Analysis | Dimensional data | High Dimensional Data

Ability to take Dartmouth courses | J1 visa sponsorship | Tuition paid for courses

Entry-level Full Time

Hanover, NH

1mo ago

Technical Development Principal Scientist - Computational Biophysics USD 120K-224K

Amber | Bash | C# | GROMACS | High Performance

Relocation benefits

Senior-level Full Time

South San Francisco, United States

1mo ago

Senior Research Scientist, Fundamental Generative AI USD 192K-304K

C++ | CUDA | Deep learning | Generative AI | Molecular Dynamics

Senior-level Full Time

US, CA, Santa Clara, United States

1mo ago

Computational Materials Scientist INR 800K-1133K

Ab Initio | C# | ChemProp | Density Functional Theory | Fortran

Mid-level Full Time

Bangalore,IND, India

1mo ago

Computational Chemist, Senior Scientist II / Principal Scientist I USD 120K-165K

ADMET | Cheminformatics | Chemoinformatics Databases | Ligand screening | Machine Learning

401k | Catered meals | Company events | Dental insurance | Flexible work schedule

Mid-level Full Time

New York

1mo ago

Research Advisor, Computational Chemistry USD 136K-185K

ADME | AM1 BCC | Ab Initio | Artificial Intelligence | Cheminformatics

Senior-level Full Time

United States - Remote R

1mo ago

Research Advisor, Computational Chemistry INR 2500K-4225K

AM1 BCC | Ab Initio | Artificial Intelligence | Cheminformatics | Cloud Computing

Senior-level Full Time

India - Remote R

1mo ago

Research Scientist Intern - Computational Biology (Seed AI-for-Science) - 2026 Start (PhD) USD 115K-237K

Bioinformatics | C++ | CryoEM | Docking | Generative Modeling

Day-one benefits | Health insurance | Life insurance | Open science opportunities | Paid Holidays

Entry-level Internship

Seattle, Washington, United States

1mo ago

Vertex Fall Co-op 2026, Data and Computational Sciences USD 54K-86K

Amber | Bash | CPPTRAJ | Double Decoupling | FEP

Career development opportunities | Free breakfast daily | Group exercise classes | Onsite gym access | Recognition for National Intern Day

Entry-level Full Time

5005 - Vertex US - San …

1mo ago

Senior Materials Scientist - AI/ML for Materials Design USD 91K-142K

Active Learning | Bayesian optimization | Coarse Grained Modeling | Computer Vision | Data Pipelines

401k eligibility | Employee assistance program | Health and wellness benefits | Paid Holidays | Paid parental leave

Senior-level Full Time

Mentor, OH, United States

1mo ago

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