Find jobs in AI/ML, Data Science and Big Data
38 results
for Molecular Dynamics
(Skill/Tech stack)
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CCSD(T) | Catalysis | Computational Chemistry | Coupled-cluster | DFTAcademic freedom | International work environmentEntry-level Full TimeKgs. Lyngby, Denmark11h ago
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Computational Chemist USD 75K-85KADMET | Benchmarking | Computational Chemistry | Computer-aided drug design | Conformational analysis401k match | Dental insurance | Disability insurance | Health insurance | Life insuranceMid-level Full TimeSaint Charles, MO, United States1d ago
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Autodock Vina | Basis set | CREST | Docking | Electronic structureEnglish proficiency requirement | Flexible part-time schedule | Project based workSenior-level FreelanceBrazil - Remote R1d ago
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Autodock Vina | Basis set | Cheminformatics | Convergence thresholds | DockerEnglish CV required for submission | Freelance project-based work | Part-time flexible scheduleSenior-level FreelanceUnited Kingdom - Remote R1d ago
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Mid-level Full Time北京3d ago
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Senior Scientist, Computational Chemistry GBP 75K-102KAI machine learning | Computational Chemistry | Drug design | Energy calculations | Free Energy CalculationsHybrid work up to two days per week | On-site flexibilitySenior-level Full Time5020 - Vertex UK - Oxford … R3d ago
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Amber | Biophysics | CHARMM | Deep learning | Diffusion ModelsSenior-level Full TimeNew York, United States9d ago
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Computational Chemist (m/w/d) EUR 36K-36KAdsorption | Automation | Data Analysis | Density Functional Theory | Digital TwinEqual opportunity employment | Flexible work hours | Mobile working | Training opportunitiesEntry-level Full TimeMannheim, BW, DE, 681699d ago
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Computational Materials Scientist GBP 52K-56KAtomistic simulations | CALPHAD | Data Analysis | Density Functional Theory | GROMACSFlexible working hours | Hybrid work flexibility | Part-time options | Reasonable accommodations | Remote work optionsSenior-level Full TimeGBR-Birchwood-Warrington 305 (061GB), United Kingdom14d ago
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Adaptive Molecular Dynamics | Bioinformatics | Enhanced sampling | GPCR Signaling | Machine LearningAnnual leave | BUPA Cash Plan | Bank holidays | Cycle to work scheme | Discounts schemeEntry-level Full TimeCoventry, Coventry, GB, CV1 5QT16d ago
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Senior Scientist I, Computational Chemistry USD 149K-186KBash | C# | Cheminformatics | Computational Chemistry | Data ScienceSenior-level Full TimeRedwood City, California, United States19d ago
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Senior Machine Learning Scientist USD 144K-217KBenchmarking | Deep learning | Free energy | Free energy perturbation | High PerformanceSenior-level Full TimeRemote (WFH) R19d ago
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Manager, Molecular Simulation Engineering USD 224K-356KBoundary conditions | CI/CD | Continuous Delivery | Continuous integration | ElectrostaticsMid-level Full TimeUS, CA, Santa Clara, United States20d ago
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Sr. Data Scientist – Computational Drug Discovery CAD 117K-159KAWS | Active Learning | Amber | Containerization | Cryo-EMSenior-level Full TimeCanada - Burnaby22d 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 R23d 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 States23d 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, US24d ago
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3D conformers | ASE | Agent systems | Alignment | Autoregressive modelsMid-level Full TimePasadena, CA24d ago
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Head of Computational Chemistry USD 210K-274KADME | Active Learning | Chemical Data | Chemical Data Quality | CheminformaticsExecutive-level Full TimeSan Francisco, CA26d 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 R28d 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 R29d 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 States29d 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 R30d 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 …30d 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 States1mo ago
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ASE | Agent systems | Cheminformatics | Computational Chemistry | GaussianEntry-level Full TimeRedmond, WA | Pasadena, CA1mo 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 HQ1mo ago
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ADMET Prediction | Benchmarking | Biological Data | Biological Data Standardization | Chemical DataSenior-level Full TimeLyon, Auvergne-Rhône-Alpes, France1mo ago
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Scientist, Computational Chemistry GBP 75K-101KABFE | ADMET | AWS | Alchemical transformations | AmberSenior-level Full TimeUnited Kingdom - Remote R1mo 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, US1mo 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 States1mo 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 States1mo 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 States1mo 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 States1mo 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 Chemist INR 700K-900KAb Initio | C# | ChemProp | Density Functional Theory | Feature EngineeringMid-level Full TimeBangalore,IND, India1mo ago