Find jobs in AI/ML, Data Science and Big Data
47 results
for Molecular Dynamics
(Skill/Tech stack)
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Active Learning | Bayesian optimization | Benchmarking | Computational pipelines | Diffusion Models401k plan | Dental insurance | Disability insurance | Employee assistance program | Flexible time offSenior-level Full TimeSan Diego Campus Point - CA, …1d ago
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Autodock Vina | Docking | GROMACS | Linux | Molecular DynamicsFlexible schedule | Part-time project-based work | Remote workSenior-level FreelanceIndia - Remote R1d ago
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Autodock Vina | Basis set | Convergence testing | Docker | GROMACSFreelance project-based work | Part-time scheduleSenior-level FreelanceCanada - Remote R1d ago
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Sr. Data Scientist – Computational Drug Discovery CAD 117K-159KAWS | Active Learning | Amber | Containerization | Cryo-EMSenior-level Full TimeCanada - Burnaby2d ago
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Research Scientist, AI Research USD 116K-182K3D Machine Learning | ADMET Prediction | Affinity prediction | All Atom Molecular Dynamics | BBB PredictionMid-level Full TimeUSA - MA - Cambridge, United …2d ago
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Senior Scientist I Computational Chemistry USD 106K-202KADMET | Artificial Intelligence | Atomistic modeling | C plus plus | Computer Modeling401k | Dental insurance | Health insurance | Paid time off | Vision insuranceSenior-level Full TimeNorth Chicago, IL, United States R2d ago
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2026 New College Grad - Computational Chemist / Materials Scientist (Machine Learning – Reactive MLIPs) - Doctorate Degree USD 138K-190KASE | Active Learning | AiiDA | Atomistic modeling | Bayesian MethodsEmployee development programs | Full-time position | HPC access | Relocation assistance | Travel opportunitiesNone Full TimeSanta Clara,CA, United States3d ago
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Senior Scientist II, Computational Chemistry USD 149K-186KADME and PK | Bash | C# | Cheminformatics | Computational ChemistrySenior-level Full TimeRedwood City, California, United States3d ago
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Computational Biologist - Protein Engineering USD 150K-250KAWS | Amazon Web Services | CUDA | Conda | Deep learningRelocation supportEntry-level Full TimeSan Francisco, CA, US3d ago
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3D conformers | ASE | Agent systems | Alignment | Autoregressive modelsMid-level Full TimePasadena, CA3d ago
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AI machine learning | All Atom Modeling | Biomolecular Simulation | Coarse Grained Modeling | Density Functional TheoryDental insurance | Employee assistance program | Flexible spending accounts | Health insurance | Life insuranceMid-level Full TimeATRB - Biosciences Facilities Advanced Teaching …4d ago
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Head of Computational Chemistry USD 210K-274KADME | Active Learning | Chemical Data | Chemical Data Quality | CheminformaticsExecutive-level Full TimeSan Francisco, CA6d ago
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Computational Materials Scientist INR 1105K-1600KAb Initio | Ab initio methods | C++ | Coarse Grained Methods | Computational ChemistryAnnual vacations and holidays | Day care assistance program | Medical plans | Relocation program | Retirement benefitsMid-level Full TimeBangalore, KA, IN, 560066 R8d ago
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Autodock Vina | Basis sets | Conda | Convergence thresholds | Density Functional TheoryFlexible schedule | Project based work | Remote workMid-level FreelanceSouth Africa - Remote R9d ago
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Autodock Vina | Basis set | CREST | Docking | Force FieldFlexible scheduling | Project based workSenior-level FreelanceIndia - Remote R9d ago
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Autodock Vina | Basis set | Cheminformatics | Containerized Execution | Convergence thresholdsRemote work opportunitiesSenior-level FreelanceBrazil - Remote R9d ago
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Chemical Data Scientist USD 122K-167KComputational Chemistry | Data Analysis | Data Engineering | Data Visualization | Data integration401k matching | Career growth | Dental insurance | Medical insurance | Vision insuranceSenior-level Full TimeOwned, United States9d ago
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Senior Computational Research Scientist USD 104K-186KChemProp | Chemical informatics | Computational Chemistry | Data Mining | High PerformanceSenior-level Full TimeRemote - TN, United States R10d ago
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Senior Director, AIRx Computational Chemistry USD 212K-333KADMET | ADMET modeling | Cheminformatics | Cryo-EM | Crystallography401k plan | Company holidays | Dental insurance | Hybrid work | Life insuranceSenior-level Full TimeUSA - MA - Cambridge, United …10d ago
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Research Scientist - Quantum Chemistry - Global Frontier Tech Recruitment Program - 2027 Start (PhD) USD 212K-450KEnhanced sampling | Field development | Force Field | Force field development | Language ModelsEntry-level Full TimeSan Jose, California, United States16d ago
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ASE | Agent systems | Cheminformatics | Computational Chemistry | GaussianEntry-level Full TimeRedmond, WA | Pasadena, CA19d ago
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Senior Scientist, Computational Chemistry USD 137K-172KCheminformatics | Co-folding | De Novo | De novo molecular design | MMGBSA401k matching | Flexible spending account | Health insurance | Onsite gym | Uncapped vacationSenior-level Full TimeSan Diego HQ21d ago
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ADMET Prediction | Benchmarking | Biological Data | Biological Data Standardization | Chemical DataSenior-level Full TimeLyon, Auvergne-Rhône-Alpes, France22d ago
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Computational Polymer Chemist EUR 67K-88KBiopolymer | Data Engineering | Data Science | Database Management System | Deep learningBridge days | Employee Choice Budget | Time off | Vacation daysMid-level Full TimeLeiden, Netherlands24d ago
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Scientist, Computational Chemistry GBP 75K-101KABFE | ADMET | AWS | Alchemical transformations | AmberSenior-level Full TimeUnited Kingdom - Remote R24d ago
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Genome Editing Scientist--Bioinformatics USD 94K-141KATAC-seq | Amplicon sequencing | CRISPR-Cas | Chromatin Accessibility | Data VisualizationDental | Health care | Paid time off | Retirement | Sick leaveMid-level Full TimeChesterfield, Missouri, US27d ago
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Senior Principal Research Scientist, Computational Drug Discovery Optimization Team Lead USD 177K-336KCheminformatics | Data Science | Drug Discovery | Drug design | Ligand docking401k | Dental insurance | Health insurance | Long-term incentive program | Paid time offExecutive-level Full TimeNorth Chicago, IL, United States27d ago
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Lead Scientific Developer – Biologics & Protein Design USD 125K-218K3D Modeling | AI | Deep learning | Machine Learning | Molecular DynamicsSenior-level Full TimeSANTA FE 01, United States28d ago
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Lead Scientific Developer – Biologics & Protein Design USD 125K-218KAmazon Web Services | Biochemistry | C++ | Cloud Computing | Computational ChemistrySenior-level Full TimeSANTA FE 01, United States28d ago
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Scientific Software Developer II – Modeler USD 130K-200K3D QSAR | Binding Free Energy Calculations | Binding free energy | Cheminformatics | Deep learningMid-level Full TimeSANTA FE 01, United States29d ago
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Principal Computational Chemist EUR 65K-85KADMET | ADMET modeling | CCDC | Cheminformatics | Drug designFlexible work arrangements | Remote work up to two days per week | Visa sponsorshipSenior-level Contract Full TimeParis1mo ago
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Principal Scientist, Computational Chemistry USD 202K-236KActive Learning | Alphafold | Cheminformatics | Cloud Computing | Computational ChemistrySenior-level Full TimeSSF, United States1mo ago
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AI/ML Scientist USD 120K-200KAutoregressive models | Cloud Computing | Computational Biology | Data Engineering | Deep learningOn-site work | Relocation supportMid-level Full TimeBoston, MA or San Francisco, CA1mo ago
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Computational Chemistry Senior Research Scientist USD 125K-188KADME modeling | Cheminformatics | Data Analysis | Data Mining | Free energy401k matching | Annual bonus | Annual equity awards | Charitable donation matching | Commuting subsidySenior-level Full Time5005 - Vertex US - San … R1mo ago
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Computational Chemist INR 700K-900KAb Initio | C# | ChemProp | Density Functional Theory | Feature EngineeringMid-level Full TimeBangalore,IND, India1mo ago
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Computational Materials Scientist, Modeling Services USD 120K-145KBash | High Performance | High-Performance Computing | Linux | Molecular Dynamics401k | Catered meals | Commuter benefits | Dental/vision | Flexible work scheduleMid-level Full TimePortland1mo ago
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Principal Machine Learning Scientist USD 123K-185KData Analysis | Deep learning | Dimensional data | Generative Models | High Dimensional DataDental insurance | Healthcare | Paid time off | Retirement benefits | Sick leaveSenior-level Full TimeCambridge, Massachusetts, US1mo ago
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Artificial Intelligence | Biophysical characterization | Data Analysis | Dimensional data | High Dimensional DataAbility to take Dartmouth courses | J1 visa sponsorship | Tuition paid for coursesEntry-level Full TimeHanover, NH1mo ago
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Amber | Bash | C# | GROMACS | High PerformanceRelocation benefitsSenior-level Full TimeSouth San Francisco, United States1mo ago
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Senior Research Scientist, Fundamental Generative AI USD 192K-304KC++ | CUDA | Deep learning | Generative AI | Molecular DynamicsSenior-level Full TimeUS, CA, Santa Clara, United States1mo ago
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Computational Materials Scientist INR 800K-1133KAb Initio | C# | ChemProp | Density Functional Theory | FortranMid-level Full TimeBangalore,IND, India1mo ago
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ADMET | Cheminformatics | Chemoinformatics Databases | Ligand screening | Machine Learning401k | Catered meals | Company events | Dental insurance | Flexible work scheduleMid-level Full TimeNew York1mo ago
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Research Advisor, Computational Chemistry USD 136K-185KADME | AM1 BCC | Ab Initio | Artificial Intelligence | CheminformaticsSenior-level Full TimeUnited States - Remote R1mo ago
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Research Advisor, Computational Chemistry INR 2500K-4225KAM1 BCC | Ab Initio | Artificial Intelligence | Cheminformatics | Cloud ComputingSenior-level Full TimeIndia - Remote R1mo ago
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Research Scientist Intern - Computational Biology (Seed AI-for-Science) - 2026 Start (PhD) USD 115K-237KBioinformatics | C++ | CryoEM | Docking | Generative ModelingDay-one benefits | Health insurance | Life insurance | Open science opportunities | Paid HolidaysEntry-level InternshipSeattle, Washington, United States1mo ago
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Amber | Bash | CPPTRAJ | Double Decoupling | FEPCareer development opportunities | Free breakfast daily | Group exercise classes | Onsite gym access | Recognition for National Intern DayEntry-level Full Time5005 - Vertex US - San …1mo ago
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Active Learning | Bayesian optimization | Coarse Grained Modeling | Computer Vision | Data Pipelines401k eligibility | Employee assistance program | Health and wellness benefits | Paid Holidays | Paid parental leaveSenior-level Full TimeMentor, OH, United States1mo ago