48 Gromacs Jobs

About the job: We are seeking a skilled Data Platform Engineer with expertise in High-Performance Computing (HPC) and cloud computing to support our scientific research activities globally (Canada, US, France and Germany mostly). The ideal candidate will have experience in managing and optimizing Linux-based HPC environments, as well as proficiency in AWS cloud services. This role involves collaborating with various R&D groups to provide technical support and drive continuous improvements in our computing infrastructure. The candidate should be adept at handling both open-source and commercial software across different R&D fields. What you will be doing: Support in-silico activities in the B...

We are seeking a highly skilled and motivated Scientist with a PhD in Computational Biology, Computational Chemistry, or Bioinformatics to join our team in Bengaluru. The ideal candidate will have 0.6 to 4 years of experience and will be responsible for leading a team to achieve project goals and manage both industrial and academic projects successfully.

Position Summary As a Computational Materials Discovery Scientist, you will work at the intersection of materials science, computational chemistry, condensed matter physics, quantum computing, and AI/ML. You will contribute to first-principles simulations, molecular and mesoscale modeling, materials informatics pipelines, and hybrid quantum-classical algorithms for accelerated discovery of materials, catalysts, semiconductors, polymers, and functional systems. This role is ideal for candidates who want to solve real scientific and industrial problems using DFT, MD, multiscale modeling, machine learning, and emerging quantum computing techniques, fully integrated with QpiAI’s AI and quantum c...

Position Summary As a Computational Materials Discovery Scientist, you will work at the intersection of materials science, computational chemistry, condensed matter physics, quantum computing, and AI/ML. You will contribute to first-principles simulations, molecular and mesoscale modeling, materials informatics pipelines, and hybrid quantum–classical algorithms for accelerated discovery of materials, catalysts, semiconductors, polymers, and functional systems. This role is ideal for candidates who want to solve real scientific and industrial problems using DFT, MD, multiscale modeling, machine learning, and emerging quantum computing techniques, fully integrated with QpiAI’s AI and quantum c...

Company Description Clovertex specializes in building and migrating scientific research high-performance computing (HPC) and data platforms using AWS container and non-container technologies. We develop optimized migration patterns for research applications such as GROMACS, NAMD, cryo-EM, and many more. Our methodology ensures a balance between cost efficiency and performance, whether on all-cloud or hybrid systems. Additionally, Clovertex provides services for managing large-scale big data platforms, data lakes, and AI/ML frameworks, empowering cutting-edge scientific and research advancements. Role Description This is a full-time hybrid role for a Lead Senior HPC Engineer based in Mumbai, ...

About Us: At Prescience Insilico, we are at the forefront of innovation in scientific software solutions. We specialize in creating cutting-edge software tools tailored for the R&D in the Materials Science and Life Sciences for industries and academia. Our mission is to empower researchers, scientists, and institutions with the tools they need to accelerate discoveries and breakthroughs in these critical fields. We also collaborate with the materials, chemical, energy industries and pharma to accelerate the R&D through AI/ML and computational modelling and simulations. Prescience Internship Program (PIP): Phase 1: Two months (Performance Assessment) Phase 2: Two months (Extension for outstan...

As a Scientist at Quantumzyme in Bengaluru, Karnataka, India, you will be responsible for leading a team to achieve project goals and successfully manage both industrial and academic projects. Your role will involve the following key responsibilities: - Lead and mentor a team to ensure project success. - Develop and execute creative project plans, proactively troubleshoot experimental issues. - Apply in-depth knowledge in Molecular Modelling, Docking, Molecular Mechanics, Quantum Mechanics, Molecular Dynamics Simulation, and QM/MM Simulations. - Understand protein structure, function, dynamics, and engineering. - Proficient in Fortran, C, C++, Perl, and Python. - Teach and train team members...

Job Title: Assistant Research Scientist Location: Unilever R&D Bangalore About Unilever Unilever is reimagining the future of cleaning, and it starts with reinventing a century-old history of chemistry. Billions of people around the world are asking for products that are tough on germs and stains, and ever more convenient to use. But now, people also want these products to be kinder to the planet. The Purpose of the Science & Technology, Home care team is to provide Unilever with world class capability to develop next generation formats like powders, bars, liquids, capsule products with superior performance, great value, and sustainable technology. Within the S&T, team is responsible for exp...

Job Title: Assistant Research Scientist Location: Unilever R&D Bangalore About Unilever: Unilever is reimagining the future of cleaning, and it starts with reinventing a century-old history of chemistry. Billions of people around the world are asking for products that are tough on germs and stains, and ever more convenient to use. But now, people also want these products to be kinder to the planet. The Purpose of the Science & Technology, Home care team is to provide Unilever with world class capability to develop next generation formats like powders, bars, liquids, capsule products with superior performance, great value, and sustainable technology. Within the S&T, team is responsible for ex...

Job Title: Assistant Research Scientist Location: Unilever R&D Bangalore About Unilever Unilever is reimagining the future of cleaning, and it starts with reinventing a century-old history of chemistry. Billions of people around the world are asking for products that are tough on germs and stains, and ever more convenient to use. But now, people also want these products to be kinder to the planet. The Purpose of the Science & Technology, Home care team is to provide Unilever with world class capability to develop next generation formats like powders, bars, liquids, capsule products with superior performance, great value, and sustainable technology. Within the S&T, team is responsible for exp...

As a Scientist at Quantumzyme in Bengaluru, Karnataka, India, you will play a crucial role in leading a team to achieve project goals and successfully manage both industrial and academic projects. With your expertise in Computational Biology, Computational Chemistry, or Bioinformatics, you will contribute to revolutionizing the way chemicals are produced, making processes greener and more cost-effective. **Key Responsibilities:** - Lead and mentor a team to ensure project success. - Develop and execute creative project plans, proactively troubleshoot experimental issues. - Apply in-depth knowledge in Molecular Modelling, Docking, Molecular Mechanics, Quantum Mechanics, Molecular Dynamics Sim...

Job Description: • We are seeking a highly skilled and motivated Structural Biologist to join our drug discovery programs. The ideal candidate will bring deep expertise in macromolecular structure determination and modeling, with a focus on elucidating protein structures, analyzing ligand binding, and driving rational drug design in collaboration with computational and medicinal chemistry teams. Key Responsibilities: • Analyze protein-ligand interactions to inform medicinal chemistry and lead optimization efforts. • Conduct molecular dynamics (MD) simulations and free energy calculations to evaluate complex stability and binding energetics. • Apply structural insights to guide hit-to-lead an...

Hi, We have an immediate opening for HPC Engineer L2 with our organization SHI India Solutions India Pvt Ltd. PFB JD for your reference: Should know the below mentioned: Work location - Delhi Experience - 3+years(relevant) on HPC Applications HPC Skill Set Cluster Tool Kit: Rocks, xCAT, OpenHPC Scheduler: PBS Pro, SLURM MPI: Intel, OpenMPI PFS: Lustre, GPFS Compile, install scientific applications including: GROMACS, NAMD, LAMMPS, OpenFOAM, Gaussian , etc. Numerical libraries like BLAS, LAPACK, FFTW, ScaLAPACK, MKL . Configure and manage Docker or containerized HPC environments (Singularity, Podman). Integrate and optimize Intel OneAPI , GCC , and MPI (Intel MPI, OpenMPI, MPICH) environments...

Company Description At Prescience Insilico, we are at the forefront of innovation in scientific software solutions. We specialize in creating cutting-edge software tools tailored for the R&D in the Life Science and Materials Science industries and academia. Our mission is to empower researchers, scientists, and institutions with the tools they need to accelerate discoveries and breakthroughs in these critical fields. We also collaborate with the pharma, materials, chemical, and energy industries to accelerate their R&D through AI/ML and computational modeling and simulations. Job Description The role requires a deep understanding of Computational Chemistry and Materials Science in the domain...

TCS Hiring- Scientist for R&D in emulation/data science Location : Mumbai/ Kolkata/ Pune/Chennai Experience :5-10 years overall experience, spread across a combination of manufacturing industry, consulting, information & technology services. Minimum of 2-5 years in IT/ Consulting Technical Skill: Modeling using molecular dynamics (MD) simulation tools such as GROMACS/Amber/OpenMD etc.; Familiarity with basic computational chemistry for organic and inorganic compounds, polymers, organometallic molecules; Understanding of ML tools as applicable to chemistry R&D including cheminformatic tools such as RDKit, MDG etc. Must have Skill : Technical Ability to work with opensource models (GitHub or s...

As a Bioinformatics Scientist at our company, you will be responsible for collaborating and contributing to Biotechnology and Biologicals projects using cutting-edge bioinformatics and molecular modelling techniques. Your role will involve utilizing your deep understanding of chemical, biological, scientific, and statistical knowledge to support enzyme engineering, peptide design, immunogenicity prediction, and more in the agrochemical/pharma industry. Additionally, you will have the opportunity to work on crop protection discovery, data analytics, and explore the latest applications of artificial intelligence and machine learning. **Key Responsibilities:** - Actively embrace the values and ...

You will be joining the team as a System Development Engineer focusing on the Hybrid Scientific Computing Stack. A strong background in computer science and software development is required for this role, and knowledge of quantum computing would be an added advantage. - Work on backend services such as FastAPI, Celery, OAuth, PostgreSQL, and Redis - Be involved in hybrid job orchestration using tools like Celery, RabbitMQ, Slurm, and Kubernetes - Manage containerized workflows using Docker, Singularity, and Helm - Handle monitoring and observability tasks with tools like Prometheus, Grafana, Loki, and Flower - Deploy cloud-based solutions on platforms like GCP, AWS, and Azure, as well as man...

As a Systems Development Engineer for the Hybrid Scientific Computing Stack, your role will involve managing backend services such as FastAPI, Celery, OAuth, PostgreSQL, and Redis. Additionally, you will be responsible for orchestrating hybrid jobs using tools like Celery, RabbitMQ, Slurm, and Kubernetes. You will also work on containerized workflows with Docker, Singularity, Helm, and Kubernetes. Monitoring and observability tasks will require the use of tools like Prometheus, Grafana, Loki, and Flower. Cloud-based deployment on platforms like GCP, AWS, and Azure, as well as secure on-prem server management including GPU/CPU scheduling, RBAC, and SSH-only access, will also be under your res...

Position Purpose The role holder is responsible for collaboration & contribution to Biotechnology (enzyme engineering and discovery, Metagenomics analysis), Biologicals (peptide design, immunogenicity prediction, etc.) using state-of-the-art bioinformatics and molecular modelling approaches for an agrochemical/pharma industry. The role requires deep understanding of chemical, biological, scientific and statistical knowledge with past experience of its application. The role would also give exposure to crop protection discovery, data analytics and latest use cases in artificial intelligence and machine learning. General Actively imbibing the values and philosophy of the organization and the de...

Role Overview: As a Senior Scientist at Quantumzyme, a leading company specializing in biocatalysis, you will be responsible for leading a team of researchers to achieve project goals successfully. Your primary role will involve utilizing your expertise in Computational Biology, Computational Chemistry, or Bioinformatics to manage both industrial and academic projects effectively. Your contributions will play a crucial role in revolutionizing the way chemicals are produced, making processes greener and more cost-effective. Key Responsibilities: - Lead and mentor a team to ensure project success. - Develop and execute creative project plans, proactively troubleshoot experimental issues. - App...

HPC Engineer(L2) with Application Expertise Role Overview: An L2 HPC (High-Performance Computing) Engineer with an application skillset is responsible for supporting, troubleshooting, and maintaining HPC infrastructure and assisting users with scientific and engineering applications. They operate between infrastructure and application layers, ensuring optimal performance and availability of both. Core Responsibilities: HPC Cluster Support: Manage day-to-day operations of HPC clusters (Slurm, PBS, LSF), monitor jobs, and node health, and manage user issues at L2. Application Support & Optimization: Support scientific/engineering applications (ANSYS, Gaussian, GROMACS, OpenFOAM, etc.) includin...

Hi, We have an immediate requirement for HPC Applications Engineer with our organization SHI Locuz Enterprise Solutions Pvt Ltd. PFB JD L2 Skill HPC Engineer with Application Expertise Role Overview: An L2 HPC (High-Performance Computing) Engineer with an application skillset is responsible for supporting, troubleshooting, and maintaining HPC infrastructure and assisting users with scientific and engineering applications. They operate between infrastructure and application layers, ensuring optimal performance and availability of both. Core Responsibilities: HPC Cluster Support: Manage day-to-day operations of HPC clusters (Slurm, PBS, LSF), monitor jobs, and node health, and manage user issu...

We are seeking a highly skilled and motivated Scientist with a PhD in Computational Biology, Computational Chemistry, or Bioinformatics to join our team in Bengaluru. The ideal candidate will have 0.6 to 4 years of experience and will be responsible for leading a team to achieve project goals and manage both industrial and academic projects successfully.

As an Intern in Computational Biology at Quantumzyme, you will engage in various bioinformatics and computational biology projects. This role provides a valuable opportunity to gain hands-on experience and contribute to scientific research. About the Role: We are seeking a talented and motivated Computational Biology Intern to join our team. As an intern, you will have the opportunity to contribute to cutting-edge research projects, learn from experienced scientists, and develop your skills in computational biology and bioinformatics. Responsibilities: Data Analysis: Analyze large-scale biological datasets, including genomic, transcriptomic, and proteomic data. Bioinformatics Tools: Utilize ...

Position Overview We are looking for a motivated Backend Systems Engineer to join our team. Candidates should have a strong background in computer science and software development. Knowledge of quantum computing is a plus. Key Responsibilities • Design and develop robust, scalable, and secure backend services using Python (FastAPI/Django/Flask) and async frameworks. • Implement RESTful APIs following best practices in OpenAPI/Swagger, versioning, validation (Pydantic), and error handling. • Architect and manage job orchestration systems using Celery, RabbitMQ/Redis, and integrate with various compute backends. • Build and maintain authentication & authorization mechanisms, leveraging JWT, OA...