Nextmol

Nextmol (Bytelab Solutions SL) is a computational chemistry company and spin-off from the Barcelona Supercomputing Center, specializing in advanced molecular modeling and AI tools to accelerate R&D…

Artificial IntelligenceChemical R&DComputational ChemistryDigital TransformationGreen ChemistryMolecular ModelingSaaSSustainabilitynextmol.com

Nextmol

Artificial IntelligenceChemical R&DComputational ChemistryDigital TransformationGreen ChemistryMolecular ModelingSaaSSustainabilitynextmol.com

HQBarcelona, ES

Team Size15

Open Jobs1

Total Funding$303K

Latest Fundraise2 years ago

Join the Team

R&D Engineer for Computational Chemistry

On-SiteBarcelona, Catalonia, ES

On-Site • Barcelona, Catalonia, ES

Startup jobs. A lot of them.

Your next opportunity is in here somewhere. Sign up to explore 52,000+ startups and their open roles. No spam. No gamification. Just jobs.

52,000+

Startups

65,000+

Open Roles

1,500+

New This Week

Data Scientist

InternshipTel Aviv

Internship • Tel Aviv

Technical Writer

Full-timeBerlin, DE

Full-time • Berlin, DE

Backend Developer

ContractAmsterdam, NL

Contract • Amsterdam, NL

Technical Writer

Full-timeJerusalem

Full-time • Jerusalem

Machine Learning Engineer

Part-timeAmsterdam, NL

Part-time • Amsterdam, NL

Product Designer

InternshipRotterdam, NL

Internship • Rotterdam, NL

About Nextmol

Nextmol is a spin-off company of the Barcelona Supercomputing Center , offering advanced services in Molecular Simulation and Artificial Intelligence applied to chemistry. We are developing a cutting-edge software platform designed to accelerate the design and discovery of new chemical compounds. Our mission is to support the chemical industry in its green and digital transition, by enabling a faster development of sustainable chemicals to achieve circular economy and climate neutrality, comply with regulatory framework, and meet current consumer demands.

Job Description

We are seeking an R&D Engineer with a strong background in computational chemistry and a passion for integrating molecular modeling with data-driven approaches . This position focuses on applied research , where you will design, develop, and validate cutting-edge tools for molecular design and characterization . Beyond research, you will help transform these tools into production-ready solutions that accelerate the discovery and design of new materials and chemicals for real-world applications.

We expect candidates to be comfortable navigating interdisciplinary challenges , collaborating with chemists, physicists, and data scientists to bridge molecular modeling and data science, solve complex scientific problems, and deliver innovative solutions.

Key Responsibilities

Qualifications

Technical Qualifications

Soft Skills & Professional Attributes

Problem-Solving : Ability to learn new topics quickly and solve complex problems.
Engagement : Motivation to meet project deadlines and promptly address customers’ needs.
Adaptability : Capacity to adjust to evolving project needs and dynamic research environments.
Collaboration : Effective team player with experience working in interdisciplinary environments.
Communication : High level of English, both written and oral; good presentation skills.

Why Join Us?

Innovation : Contribute to cutting-edge projects at the intersection of AI and molecular science.
Impact : Work on impactful industrial applications with real-world relevance.
Growth & Culture : Join a dynamic, growing company with a collaborative team that values innovation, continuous learning, and personal development.

By submitting your information, you agree to Nextmol's Privacy Policy (https://www.nextmol.com/privacy-policy/).

For more information, visit our website https://www.nextmol.com/.

Molecular modeling: Use molecular modeling methods, particularly molecular dynamics (MD), to characterize molecular systems and produce high-quality datasets.

Machine Learning: Develop, train, and optimize machine learning models for chemical property prediction and structure–property relationship analysis.

Chemical Space Exploration: Apply advanced algorithms for chemical space exploration, including generation of molecules and screening for desired properties.

Integration and screening :

Connect data-driven approaches with molecular simulations to accelerate property prediction and material discovery via high-throughput screening.

Scalability & Deployment: Contribute to transitioning research prototypes into scalable, production-ready solutions for industrial applications.

Documentation & Reproducibility : Ensure proper documentation of models, workflows, and datasets for reproducibility and compliance with best practices.

Education : PhD in Chemistry, Physics, or a related STEM discipline.

Molecular Modeling : Hands-on experience in computational modeling, particularly molecular dynamics using tools such as GROMACS or LAMMPS.

Machine Learning: Proven experience in machine learning theory and applications for chemistry, e.g. property prediction and structure-activity relationships.

Generative Methods : Expertise in chemical space exploration and molecule generation.

Domain Knowledge: Experience with polymers and surfactants (concerning both simulation and data-driven approaches) is highly valued, but not strictly required.

Programming Skills : Proficiency in Python and common cheminformatics and ML frameworks (e.g., RDKit, Scikit-learn, MDAnalysis), with experience using Git.

Scientific Computing : Familiarity with scientific computing and numerical methods, and HPC computing environments for large-scale simulations and model training.