15 Gromacs Jobs

The candidate should be a MSc or MTech (Bioinformatics/Computational Chemistry) graduate with 2-4 years of experience. The annual salary will be as per market standard and the location of the job is Bengaluru. As a member of the team, you will play a key role in achieving project goals for both industrial and academic projects. You will be responsible for developing creative project plans and proactively troubleshooting any problems that may arise during experiments. Core skills required for this position include knowledge and experience in Modelling, Docking, and Molecular Dynamics simulation. Additionally, you should have a basic understanding of protein structure, function, dynamics, and engineering. Proficiency in programming and scripting languages such as Fortran, C, C++, Perl, and Python is essential. You should also possess strong scientific writing skills and the ability to communicate research findings effectively in high impact factor journals. Furthermore, you should be capable of explaining algorithms and optimizing them for better results. A strong team spirit, commitment to team success, ability to work independently, excellent interpersonal skills, and outstanding communication skills are essential for this role. Additional skills in Gromacs, Auto dock, and Modeller are preferred. If you meet these qualifications and are interested in this position, please send your profiles to Shilpa.ramdurg@quantumzyme.com.,

Job Description: HPC Architect – Stealth AI Startup Location: Remote Experience: 5+ Years in High-Performance Computing (HPC) Type: Full-Time About Us: Join our innovative stealth AI startup, driving breakthroughs in Artificial Intelligence and High-Performance Computing (HPC). We are a well-funded company with an exceptional leadership team, dedicated to solving complex problems and pushing the boundaries of AI. We are looking for highly skilled HPC Architects passionate about optimizing scientific applications, designing scalable HPC systems, and developing AI-powered solutions. Responsibilities: Optimize and port scientific and AI/ML applications to harness maximum performance on HPC systems, including clusters, grids, and cloud platforms. Architect and evaluate diverse hardware architectures for performance optimization (e.g., GPUs, CPUs, and accelerators like Nvidia, AMD, Graphcore, and Cerebras). Spearhead benchmarking activities for evaluating HPC and AI applications using tools like MLPerf, LINPACK, and OSU benchmarks. Collaborate with research and engineering teams to understand application requirements and develop optimization strategies for parallel computing using CUDA, MPI, OpenMP, or OpenACC. Implement and manage HPC workloads using SLURM workload management systems. Lead the integration of HPC infrastructures with AI/ML pipelines for domains like computer vision, NLP, and LLMs using frameworks like TensorFlow, PyTorch, and OpenCV. Develop custom solutions for containerized deployments using tools like Docker, Kubernetes, Enroot, or Charliecloud. Mentor team members and provide technical guidance on HPC and AI solutions. Qualifications: Educational Background: Bachelor’s or Master’s degree in Computer Science, Electronics, Telecommunications, or a related field. Programming Expertise: Proficiency in C/C++, Python, and shell scripting. Parallel Computing Skills: Expertise in CUDA, MPI, OpenMP, OpenACC, and optimization techniques. HPC Applications Knowledge: Experience with applications like GROMACS, LAMMPS, OpenFOAM, Quantum Espresso, or WRF. Benchmarking and Profiling Tools: Hands-on experience with HPL, HPCC, Intel VTune, Nvidia Nsight, or GProf. HPC Architecture Experience: Familiarity with CPUs (x86, ARM), GPUs (Nvidia, AMD), and accelerators. AI/ML Frameworks: Practical experience with TensorFlow, PyTorch, Rapids, and Deepspeed for tasks like CNN, RNN, Transformers, NLP, and LLMs. DevOps Skills: Experience with containerization, cluster setup, and workload orchestration tools. Soft Skills: Excellent problem-solving, collaboration, and mentoring abilities. Preferred Skills: Relevant Experience in HPC-AI research initiatives in Technology Companies. In-depth understanding of HPC infrastructure setup, including job scheduling systems like SLURM. Strong exposure to MLOps practices and deployment tools like HuggingFace, Gradio, or Streamlit. What We Offer: Competitive salary and equity options. Opportunity to work with cutting-edge AI and HPC technologies. Collaborative, inclusive, and dynamic work culture. Work on impactful projects shaping the future of AI and supercomputing.

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 Boston area, including the installation, configuration, and optimization of Linux workstations and applications. Provide continuous improvements and maintenance of the current Linux environments. Manage and optimize AWS cloud resources, including key services such as Amazon FSx for Lustre, EC2, S3… Collaborate with research teams to understand their computational needs and provide tailored solutions. Ensure the security, scalability, and efficiency of cloud-based scientific workflows. Troubleshoot and resolve technical issues in both on-premises and cloud environments. Handle the compilation, installation, and maintenance of open-source software and commercial applications. Stay updated with the latest advancements in HPC and cloud technologies to recommend and implement improvements. Main responsibilities: - Proven experience in managing and optimizing Linux-based HPC environments. Strong proficiency in AWS cloud services, particularly Amazon FSx for Lustre, EC2, S3. Knowledge of cloud architecture, including network design, storage solutions, and security best practices. Familiarity with scripting languages such as Bash, Python, or Perl for automation and system administration tasks. Experience with containerization technologies like Docker and orchestration tools like Kubernetes. Ability to compile, install, and maintain open-source software and commercial applications. Strong problem-solving skills and the ability to work independently and in a team. Excellent communication skills to collaborate effectively with researchers and technical teams. Bachelor's or Master's degree in Computer Science, Engineering, or a related field. Preferred Qualifications Experience with other cloud platforms (e.g., Google Cloud, Azure). Knowledge of bioinformatics or scientific computing workflows. Experience in working with HPC schedulers (SLURM, PBS, Grid Engine etc…) Familiarity with Infrastructure as Code (IaC) tools like Terraform or CloudFormation. Certifications in AWS or other cloud platforms. Experience with software tools in various R&D fields, such as: Drug Design and Molecular Modeling: Schrödinger, Moe, Amber, Gromacs, NAMD, AlphaFold. Genomics and Data Analysis: NGS pipelines (Cellranger), KNIME, R/RStudio/RShiny. Pharmacokinetics and Clinical Simulations: Monolix, Matlab, R/RStudio, Julia. Structural Biology and Imaging: CryoSparc, Relion, CCP4, Pymol. Why choose us? Bring the miracles of science to life alongside a supportive, future-focused team. Discover endless opportunities to grow your talent and drive your career, whether it’s through a promotion or lateral move, at home or internationally. Enjoy a thoughtful, well-crafted rewards package that recognizes your contribution and amplifies your impact. Take good care of yourself and your family, with a wide range of health and wellbeing benefits including high-quality healthcare, prevention and wellness programs and at least 14 weeks’ gender-neutral parental leave. Opportunity to work in an international environment, collaborating with diverse business teams and vendors, working in a dynamic team, and fully empowered to propose and implement innovative ideas. Pursue Progress . Discover Extraordinary . Progress doesn’t happen without people – people from different backgrounds, in different locations, doing different roles, all united by one thing: a desire to make miracles happen. You can be one of those people. Chasing change, embracing new ideas and exploring all the opportunities we have to offer. Let’s pursue progress. And let’s discover extraordinary together. At Sanofi, we provide equal opportunities to all regardless of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, or gender identity. Watch our ALL IN video and check out our Diversity Equity and Inclusion actions at sanofi.com! null Pursue Progress . Discover Extraordinary . Join Sanofi and step into a new era of science - where your growth can be just as transformative as the work we do. We invest in you to reach further, think faster, and do what’s never-been-done-before. You’ll help push boundaries, challenge convention, and build smarter solutions that reach the communities we serve. Ready to chase the miracles of science and improve people’s lives? Let’s Pursue Progress and Discover Extraordinary – together. At Sanofi, we provide equal opportunities to all regardless of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, gender identity, protected veteran status or other characteristics protected by law.

You should be an individual with an MSc or MTech degree in Bioinformatics or Computational Chemistry, coupled with 2 to 4 years of experience in the field. Your responsibilities will include being an integral part of a team dedicated to accomplishing project goals successfully, encompassing both industrial and academic projects. It will be your duty to devise innovative project plans for each project under your supervision, and you should demonstrate proactive troubleshooting abilities to handle any experimental challenges that may arise. Your core skills should revolve around expertise in Modelling, Docking, and Molecular Dynamics simulation. Additionally, you should possess a foundational understanding or experience in protein structure, function, dynamics, and engineering. Proficiency in programming and scripting languages such as Fortran, C, C++, Perl, and Python is essential. Strong scientific writing skills are also required, enabling you to produce articles suitable for high-impact factor journals. You should be adept at explaining algorithms and refining them for enhanced outcomes. A collaborative mindset, dedication to team success, and the ability to work autonomously are crucial traits. Exceptional interpersonal and communication skills are highly valued in this role. Moreover, familiarity with tools like Gromacs, Auto dock, and Modeller would be advantageous. If you meet these qualifications and are excited about this opportunity, please send your profiles to Shilpa.ramdurg@quantumzyme.com.,

Our client collaborates with some of the world’s leading AI research labs to build advanced language models that simulate expert reasoning. We are looking for experienced professionals in Biological Sciences, Bioengineering, Biomedical Engineering, Biochemistry, or Biophysics to join a unique AI training initiative. Position: Life Sciences & Biomedical Experts – AI Trainer Type: Hourly Contract (Remote) Compensation: $45–$75/hour Location: Fully remote & asynchronous Duration: 10–20 hrs/week, 1–2 months (extension possible) Role Overview As an AI Trainer, you will leverage your scientific expertise to help train advanced AI systems. You’ll develop prompts, validate AI-generated outputs, and simulate real-world scenarios to ensure technical accuracy and depth in life sciences and biomedical applications. Key Responsibilities Create high-quality prompts and responses reflecting real-world biological and biomedical workflows Validate AI-generated content for scientific accuracy and reasoning rigor Simulate scenarios across life sciences and biomedical domains Collaborate with AI researchers to improve model performance and domain alignment Ideal Qualifications ✅ Advanced degree (Master’s or PhD) in Biology, Molecular Biology, Biomedical Engineering, Bioengineering, Biochemistry, Biophysics , or related fields ✅ 3+ years of professional or research experience in one or more areas: Biological Sciences: Experimental design, molecular/cellular techniques, bioinformatics Biomedical Engineering: Device design, biosignal processing, clinical systems Biochemistry/Biophysics: Protein structure, enzymology, thermodynamic modeling ✅ Strong analytical skills and scientific writing ability ✅ Ability to review content for depth, rigor, and accuracy Preferred: Postdoctoral or industry experience in life sciences or medtech Familiarity with MATLAB, Simulink, PyMOL, GROMACS, PCR systems, or clinical instrumentation

You will be joining our 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. Your responsibilities will include working on backend services such as FastAPI, Celery, OAuth, PostgreSQL, and Redis. You will also be involved in hybrid job orchestration using tools like Celery, RabbitMQ, Slurm, and Kubernetes. Containerized workflows using Docker, Singularity, and Helm will be part of your tasks. Monitoring and observability tasks will involve 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, will also be within your purview. Additionally, you will work on scientific environments involving CUDA, Qiskit, Conda, GROMACS, and Lmod. To qualify for this position, you should hold a minimum Bachelor's Degree in Computer Science or related fields and have at least 2 years of professional work experience in full-stack systems engineering. Proficiency in Python (FastAPI/Celery), Linux (Ubuntu/Debian), and DevOps is required. Familiarity with cloud-native tools like Docker, Kubernetes, Helm, and GitHub Actions is essential. Experience with Slurm, GPU resource allocation, and secure job execution will be beneficial. Any familiarity with quantum SDKs such as Qiskit, PennyLane, and Cirq will be considered a bonus.,

You will be joining our team as a Systems Development Engineer for the Hybrid Scientific Computing Stack. A strong background in computer science and software development is essential for this role, with knowledge of quantum computing considered a valuable asset. Your responsibilities will include managing backend services such as FastAPI, Celery, OAuth, PostgreSQL, and Redis. You will also be involved in hybrid job orchestration using tools like Celery, RabbitMQ, Slurm, and Kubernetes, as well as working on containerized workflows with Docker, Singularity, Helm, and Kubernetes. Monitoring and observability tasks will involve tools like Prometheus, Grafana, Loki, and Flower. Additionally, you will be responsible for 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. Familiarity with scientific environments such as CUDA, Qiskit, Conda, GROMACS, and Lmod will also be part of your role. To qualify for this position, you should hold a minimum Bachelor's Degree in Computer Science or related fields and have at least 2 years of professional work experience in full-stack systems engineering. Proficiency in Python (FastAPI/Celery), Linux (Ubuntu/Debian), and DevOps is required. You should also be familiar with cloud-native tools like Docker, Kubernetes, Helm, and GitHub Actions. Experience with Slurm, GPU resource allocation, and secure job execution will be beneficial. Any familiarity with quantum SDKs such as Qiskit, PennyLane, and Cirq will be considered a bonus.,

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 Boston area, including the installation, configuration, and optimization of Linux workstations and applications. Provide continuous improvements and maintenance of the current Linux environments. Manage and optimize AWS cloud resources, including key services such as Amazon FSx for Lustre, EC2, S3… Collaborate with research teams to understand their computational needs and provide tailored solutions. Ensure the security, scalability, and efficiency of cloud-based scientific workflows. Troubleshoot and resolve technical issues in both on-premises and cloud environments. Handle the compilation, installation, and maintenance of open-source software and commercial applications. Stay updated with the latest advancements in HPC and cloud technologies to recommend and implement improvements. Main responsibilities: - Proven experience in managing and optimizing Linux-based HPC environments. Strong proficiency in AWS cloud services, particularly Amazon FSx for Lustre, EC2, S3. Knowledge of cloud architecture, including network design, storage solutions, and security best practices. Familiarity with scripting languages such as Bash, Python, or Perl for automation and system administration tasks. Experience with containerization technologies like Docker and orchestration tools like Kubernetes. Ability to compile, install, and maintain open-source software and commercial applications. Strong problem-solving skills and the ability to work independently and in a team. Excellent communication skills to collaborate effectively with researchers and technical teams. Bachelor's or Master's degree in Computer Science, Engineering, or a related field. Preferred Qualifications: Experience with other cloud platforms (e.g., Google Cloud, Azure). Knowledge of bioinformatics or scientific computing workflows. Experience in working with HPC schedulers (SLURM, PBS, Grid Engine etc…) Familiarity with Infrastructure as Code (IaC) tools like Terraform or CloudFormation. Certifications in AWS or other cloud platforms. Experience with software tools in various R&D fields, such as: Drug Design and Molecular Modeling: Schrödinger, Moe, Amber, Gromacs, NAMD, AlphaFold. Genomics and Data Analysis: NGS pipelines (Cellranger), KNIME, R/RStudio/RShiny. Pharmacokinetics and Clinical Simulations: Monolix, Matlab, R/RStudio, Julia. Structural Biology and Imaging: CryoSparc, Relion, CCP4, Pymol. Why choose us? Bring the miracles of science to life alongside a supportive, future-focused team. Discover endless opportunities to grow your talent and drive your career, whether it’s through a promotion or lateral move, at home or internationally. Enjoy a thoughtful, well-crafted rewards package that recognizes your contribution and amplifies your impact. Take good care of yourself and your family, with a wide range of health and wellbeing benefits including high-quality healthcare, prevention and wellness programs and at least 14 weeks’ gender-neutral parental leave. Opportunity to work in an international environment, collaborating with diverse business teams and vendors, working in a dynamic team, and fully empowered to propose and implement innovative ideas. Pursue Progress . Discover Extraordinary . Progress doesn’t happen without people – people from different backgrounds, in different locations, doing different roles, all united by one thing: a desire to make miracles happen. You can be one of those people. Chasing change, embracing new ideas and exploring all the opportunities we have to offer. Let’s pursue Progress. And let’s discover Extraordinary together. At Sanofi, we provide equal opportunities to all regardless of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, or gender identity. Watch our ALL IN video and check out our Diversity Equity and Inclusion actions at sanofi.com!

Senior HPC/AI Applications Engineer Experienced HPC/AI Applications Engineer with 5+ years in High-performance computing and AI application deployment. Expert at architecting, optimizing, and benchmarking CPU/GPU-intensive environments, ensuring maximum efficiency in scientific and ML workloads. Mastery over Open-source and Commercial HPC/AI Applications. Deep experience installing, benchmarking, and fine-tuning open-source applications, libraries, and compilers across CPU and GPU platforms. Proficient deploying and optimizing and benchmarking scientific codes (WRF, OpenFOAM, LAMMPS, GROMACS, Quantum Espresso, VASP, NAMD, BLAST, GATK, Ansys, Abaqus, MATLAB, LS‑DYNA, Nastran, CAE/CFX) etc. Compiler & Library Optimization - Advanced user of Intel OneAPI, AOCC, NVIDIA HPC SDK, GNU, LLVM, PGI compilers, and MPI libraries (OpenMPI, MPICH, Intel MPI). Deep profiling insights via Nsight, VTune, PAPI. Expert in AI frameworks: TensorFlow (CPU/GPU), PyTorch, Keras, Theano, Caffe, cuDNN. Strong knowledge of NVIDIANGC, NIM & NeMo. Proficient with workload & resource managers (PBS, LSF, SLURM, Kubernetes). Knowledge of application installation tools source code, cmake, spack, easy build, mamba etc. Benchmarking experience in accelerated HPC: HPL, HPCG, STREAM and MLPerf and scientific applications. Skilled in NVIDIA GPU tuning, CUDA and NIM workflows, kernel optimization, memory throughput tuning, and multi-GPU scaling strategies. Knowledge of frameworks such as Hugging Face, OpenAI, or other GenAI platforms. Knowledge in data preprocessing and model evaluation tool. Fluent in Bash, Python, and other scripting languages to automate installation, deployment, performance testing, and administrative tasks. Strong interpersonal skills; versed in customer interaction, technical documentation, and collaboration with cross-functional teams.

Hi, We have an immediate requirement for HPC/AI Application Engineer position with our organization SHI Locuz Enterprise Solutions Pvt Ltd. PFB Job details: Work Location - Pune/Mumbai/Bangalore Work Experience - 6+years(relevant) Subject Matter Expert Skills Required- HPC Application Installation & Deployment, AI Application Deployment. PFB JD for your reference: Senior HPC/AI Applications Engineer Experienced HPC/AI Applications Engineer with 5+ years in High-performance computing and AI application deployment. Expert at architecting, optimizing, and benchmarking CPU/GPU-intensive environments, ensuring maximum efficiency in scientific and ML workloads. Mastery over Open-source and Commercial HPC/AI Applications. Deep experience installing, benchmarking, and fine-tuning open-source applications, libraries, and compilers across CPU and GPU platforms. Proficient deploying and optimizing and benchmarking scientific codes (WRF, OpenFOAM, LAMMPS, GROMACS, Quantum Espresso, VASP, NAMD, BLAST, GATK, Ansys, Abaqus, MATLAB, LS‑DYNA, Nastran, CAE/CFX) etc. Compiler & Library Optimization - Advanced user of Intel OneAPI, AOCC, NVIDIA HPC SDK, GNU, LLVM, PGI compilers, and MPI libraries (OpenMPI, MPICH, Intel MPI). Deep profiling insights via Nsight, VTune, PAPI. Expert in AI frameworks: TensorFlow (CPU/GPU), PyTorch, Keras, Theano, Caffe, cuDNN. Strong knowledge of NVIDIANGC, NIM & NeMo. Proficient with workload & resource managers (PBS, LSF, SLURM, Kubernetes). Knowledge of application installation tools source code, cmake, spack, easy build, mamba etc. Benchmarking experience in accelerated HPC: HPL, HPCG, STREAM and MLPerf and scientific applications. Skilled in NVIDIA GPU tuning, CUDA and NIM workflows, kernel optimization, memory throughput tuning, and multi-GPU scaling strategies. Knowledge of frameworks such as Hugging Face, OpenAI, or other GenAI platforms. Knowledge in data preprocessing and model evaluation tool. Fluent in Bash, Python, and other scripting languages to automate installation, deployment, performance testing, and administrative tasks. Strong interpersonal skills; versed in customer interaction, technical documentation, and collaboration with cross-functional teams.

Join Amgen’s Mission of Serving Patients At Amgen, if you feel like you’re part of something bigger, it’s because you are. Our shared mission—to serve patients living with serious illnesses—drives all that we do. Since 1980, we’ve helped pioneer the world of biotech in our fight against the world’s toughest diseases. With our focus on four therapeutic areas –Oncology, Inflammation, General Medicine, and Rare Disease– we reach millions of patients each year. As a member of the Amgen team, you’ll help make a lasting impact on the lives of patients as we research, manufacture, and deliver innovative medicines to help people live longer, fuller happier lives. Our award-winning culture is collaborative, innovative, and science based. If you have a passion for challenges and the opportunities that lay within them, you’ll thrive as part of the Amgen team. Join us and transform the lives of patients while transforming your career. Specialist IS Business Systems Analyst – Advanced Scientific Computing What You Will Do Let’s do this. Let’s change the world. In this vital role you will require expertise in biopharma scientific domains as well as compute systems solution delivery. Collaborate with geographically dispersed teams, including those in the US, EU and other international locations. Partner and ensure alignment of the Amgen India DTI site leadership and follow global standards and practices. Provide domain expertise for Research Advanced Scientific Computing within a Scaled Agile Framework (SAFe) product team Serve as Agile team scrum master or project manager as needed Serve as a liaison between Global Technology functional areas and Global Research scientists, prioritizing their needs and expectations Create functional analytics dashboards and fit-for-purposes applications for progress tracking and performance measurements (e.g. PowerBI, Tableau, Spotfire) Manage a suite of custom internal platforms, commercial off-the-shelf (COTS) software, and systems integrations Translate complex scientific and technological needs into clear, actionable requirements for development teams Develop and maintain release deliverables that clearly outlines the planned features and enhancements, timelines, and milestones Identify and manage risks associated with the systems, including technological risks, scientific validation, and user acceptance Develop documentations, communication plans and training plans for end users Ensure scientific compute systems operations are scoped into building Research-wide Artificial Intelligence/Machine Learning capabilities Ensure operational excellence, cybersecurity and compliance. What We Expect Of You We are all different, yet we all use our unique contributions to serve patients. The ideal candidate will have a strong background in the end-to-end infrastructure DevOps lifecycle and be a Scaled Agile practitioner, coupled with change management and transformation experience. This role demands the ability to deliver against key organizational strategic initiatives, foster a collaborative environment, and deliver high-quality results in a matrixed organizational structure. Basic Qualifications: Doctorate degree / Master's degree / Bachelor's degree with 8 to 13 years of experience in Information Systems Preferred Qualifications: BS, MS or PhD in Bioinformatics, Computational Biology, Computational Chemistry, Life Sciences, Computer Science or Engineering 3+ years of experience in implementing and supporting biopharma scientific computing environments or systems Functional Skills: Must-Have Skills: Excellent problem-solving skills and a passion for tackling complex challenges in drug discovery with technology and data Excellent communication skills and experience creating impactful slide decks with data Collaborative spirit and effective communication skills to work seamlessly in a cross-functional team Familiarity with scientific compute applications like cheminformatics, bioinformatics, structural biology and molecular modelling tools including Schrodinger, Cryosparc, GROMACS Good-to-Have Skills: Demonstrated expertise in a scientific domain area and related technology needs Familiarity with documentations, specifications, pricing estimates for cloud (e.g. AWS) and on-premise compute infrastructure including compute (e.g. EC2) and storage (e.g. S3) components Familiarity with advanced analytics, AI/ML and scientific computing infrastructure, such as High Performance Compute (HPC) environments and clusters (e.g SLURM, Kubernetes) Experience with scientific and technical team collaborations, ensuring seamless coordination across teams and driving the successful delivery of technical projects Ability to deliver features meeting research user demands using Agile methodology An ongoing commitment to learning and staying at the forefront of AI/ML advancements. We understand that to successfully sustain and grow as a global enterprise and deliver for patients — we must ensure a diverse and inclusive work environment. Professional Certifications (please mention if the certification is preferred or mandatory for the role): SAFe for Teams certification (preferred) SAFe Scrum Master or similar (preferred) Soft Skills: Strong transformation and change management experience. Exceptional collaboration and communication skills. High degree of initiative, self-motivation and learning agility Strong presentation and public speaking skills. What You Can Expect Of Us As we work to develop treatments that take care of others, we also work to care for your professional and personal growth and well-being. From our competitive benefits to our collaborative culture, we’ll support your journey every step of the way. In addition to the base salary, Amgen offers competitive and comprehensive Total Rewards Plans that are aligned with local industry standards. Apply now and make a lasting impact with the Amgen team. careers.amgen.com As an organization dedicated to improving the quality of life for people around the world, Amgen fosters an inclusive environment of diverse, ethical, committed and highly accomplished people who respect each other and live the Amgen values to continue advancing science to serve patients. Together, we compete in the fight against serious disease. Amgen is an Equal Opportunity employer and will consider all qualified applicants for employment without regard to race, color, religion, sex, sexual orientation, gender identity, national origin, protected veteran status, disability status, or any other basis protected by applicable law. We will ensure that individuals with disabilities are provided reasonable accommodation to participate in the job application or interview process, to perform essential job functions, and to receive other benefits and privileges of employment. Please contact us to request accommodation.

Join us and contribute to the discovery of medicines that will impact lives! Hyderabad, India | Hybrid | Full-Time About Aganitha High-throughput experimentation, computational & data-driven modeling, and the advent of the Open Science era are fundamentally transforming research, discovery, and development across diverse industries. Aganitha is at the forefront of co-innovation with global clients, shaping next-generation R&D (aganitha.ai). While our primary client base has been in global Biopharma, we are actively expanding our collaborations into consumer brands and, in the near future, the materials design industry. As a Scientist at Aganitha, you will be instrumental in leveraging cutting-edge advances in computational chemistry, materials science, soft matter physics, AI/ML, and high-performance computing in the Cloud. You will contribute to accelerating design and development across a spectrum of applications, including but not limited to: small molecule therapeutics, biologics, gene, cell & RNA therapies within Biopharma; new product formulations for consumer brands; and novel materials for various industrial applications. You will collaborate closely with research leaders at our client organizations, identifying their needs and designing innovative solutions. Working with our internal technical and scientific teams, you will drive solutions from concept to launch and growth. You may also interact with external vendors to coordinate experimental validation of the in silico solutions developed at Aganitha. To excel in this role, you must possess a strong interest in engaging with customers to apply the latest scientific and technological advancements for R&D acceleration, thereby contributing to Aganitha’s growth. Key Responsibilities Design and develop AI/ML models to solve complex problems in computational chemistry, such as predicting molecular properties, material behaviors, or reaction outcomes. Curate, process, and analyze scientific datasets from various sources, including literature and experimental data, ensuring data quality and readiness for model training. Develop intelligent featurization strategies that accurately represent chemical structures, physical properties, or biological interactions, drawing upon your scientific understanding. Implement, train, and evaluate cutting-edge Machine Learning and Deep Learning algorithms (e.g., CNNs, RNNs, LSTMs, Transformer architectures) to build robust predictive models. Rigorously validate models against client-provided data and established benchmarks, ensuring their accuracy, generalizability, and utility. Translate complex technical and scientific findings into clear, actionable insights for both technical and non-technical stakeholders. Collaborate effectively with computational chemists, data scientists, and wet lab scientists to define project requirements, iterate on solutions, and ensure successful deployment. Stay abreast of the latest advancements in AI/ML, computational chemistry, and relevant scientific domains, continuously seeking opportunities to apply new methodologies. Qualifications PhD, post-doctoral research, or equivalent higher studies in Computational Chemistry, Cheminformatics, Materials Science, Chemical Engineering, Biochemistry, or a closely related scientific discipline. Strong foundational understanding of the scientific principles underlying computational chemistry, materials science, or related fields (e.g., colloidal chemistry, polymer science, surfactant chemistry, soft condensed matter physics, etc.). Solid mathematical intuition of Machine Learning algorithms, including Deep Learning architectures such as Convolutional Neural Networks (CNNs), Recurrent Neural Networks (RNNs), LSTMs, and Transformer architectures. Proficiency in modular, typed, and object-oriented Python programming. A high-level understanding of the ML/DL project lifecycle , from data preparation and feature engineering through model development, training, evaluation, and deployment. Excellent problem-solving skills and the ability to apply critical thinking to complex scientific and technical challenges. Strong verbal and written communication skills , with the ability to effectively communicate technical concepts to diverse audiences. Desired Technical Skills/Expertise Hands-on experience with molecular dynamics software packages (e.g., GROMACS, NAMD, AMBER, CHARMM,OpenMM, etc.). Familiarity with quantum chemistry software (e.g., PySCF, ORCA, NWChem, Quantum Espresso, etc.). Proficiency in at least one scripting/programming language, preferably Python, for data analysis, automation, and workflow development. Understanding of biomolecular docking and virtual screening methodologies. Exposure to data visualization tools for scientific data. Added Advantages Experience in effectively building and deploying ML solutions using popular frameworks such as PyTorch, TensorFlow, Keras, or scikit-learn. Proficiency in shell scripting. Big Plus Exposure to large language models (LLMs) such as ChatGPT, Claude, or Gemini, and practical experience in utilizing such tools for day-to-day work (e.g., writing research reports, understanding new concepts, generating code).

Join us and contribute to the discovery of medicines that will impact lives! Hyderabad, India | Hybrid | Full-Time About Aganitha High-throughput experimentation, computational & data-driven modeling, and the advent of the Open Science era are fundamentally transforming research, discovery, and development across diverse industries. Aganitha is at the forefront of co-innovation with global clients, shaping next-generation R&D (aganitha.ai). While our primary client base has been in global Biopharma, we are actively expanding our collaborations into consumer brands and, in the near future, the materials design industry. As a Scientist at Aganitha, you will be instrumental in leveraging cutting-edge advances in computational chemistry, materials science, soft matter physics, AI/ML, and high-performance computing in the Cloud. You will contribute to accelerating design and development across a spectrum of applications, including but not limited to: small molecule therapeutics, biologics, gene, cell & RNA therapies within Biopharma; new product formulations for consumer brands; and novel materials for various industrial applications. You will collaborate closely with research leaders at our client organizations, identifying their needs and designing innovative solutions. Working with our internal technical and scientific teams, you will drive solutions from concept to launch and growth. You may also interact with external vendors to coordinate experimental validation of the in silico solutions developed at Aganitha. To excel in this role, you must possess a strong interest in engaging with customers to apply the latest scientific and technological advancements for R&D acceleration, thereby contributing to Aganitha’s growth. Key Responsibilities Perform advanced computational simulations (e.g., Periodic and non-periodic Quantum Mechanics, Atomistic and/or Coarse-grained variants of Molecular Dynamics, Monte Carlo, Brownian Dynamics, Langevin Dynamics, Dissipative Particle Dynamics, etc.) to understand stability, complex interactions and design principles relevant to various hard and soft matter systems e.g., inorganic/organic crystalline materials, surfactants, polymers, colloids, biomolecules, etc. Apply computational methods to materials design for various applications such as semiconductor devices, capture and storage of greenhouse gases, skin and body care formulations, excipients, etc. Conduct molecular modeling studies to investigate self-assembly phenomena and interactions between various components in the formulation of a material, such as surfactant or polymer interactions with diverse substrates (e.g., skin, hair, fabric). Interpret results from domain-specific simulations (e.g., MD, DFT) and structure the scientific data into features or descriptors—such as radial distribution functions, binding energies, surface areas, or density profiles—relevant for downstream AI/ML modeling of material properties or formulation performance. Understand, analyze, critique, and implement research papers, tailoring approaches to specific problem contexts. Develop clear and concise narratives of data-driven analyses performed using computational techniques. Effectively articulate and communicate complex domain knowledge to cross-functional teams. Participate actively in requirements gathering, design discussions, and demonstrations. Continuously learn and stay up-to-date on emerging technologies and scientific advancements in computational chemistry, materials science, and related fields—research opportunities for applying advanced computational methods to evolving industry challenges. Educational & Research Qualifications PhD, post-doctoral research, or equivalent higher studies in Computational Chemistry or Computational Physics applied to Materials Science, Polymer Science, Surfactant Science, Colloidal Chemistry, Soft Matter Physics, Fluid Dynamics, or a closely related field. Demonstrated first-hand research experience in problems in the domain of materials science, for example: Materials design for various applications such as semi-conductor devices, capture and storage of green-house gases, skin and body care formulations, excipients. Crystal structure prediction of inorganic/organic molecules Molecular/colloidal self-assembly and crystallization phenomena Interactions between various components in the formulation of a material, e.g., surfactant or polymer interactions with diverse substrates (e.g., skin, hair, fabric). Proficiency in at least one of the advanced computational chemistry methods viz. periodic and non-periodic Quantum Mechanics, Atomistic and/or Coarse-grained variants of Molecular Dynamics, Monte Carlo, Brownian Dynamics, Langevin Dynamics, Dissipative Particle Dynamics. Technical Skills Familiarity with computational chemistry packages such as Quantum Espresso, VASP, LAMMPS, PySCF, GROMACS, NAMD, CP2K, SIESTA, OpenMM, or similar. Must have a keen understanding of the interface of computer technology, high-throughput sciences, and chemistry/materials science. Added Advantages Familiarity with AI/ML methods and their application in scientific research. Expertise in computer programming (e.g., Python, C++, Fortran). Exposure to High-Performance Computing (HPC) environments and parallel computing. Soft Skills Excellent verbal and written communication skills are essential. Excellent communication skills, with the ability to distill complex scientific concepts into easily understandable insights for diverse audiences. Right attitude to collaborate effectively within a cross-functional team environment. Ability to quickly grasp new scientific domains and apply critical thinking to novel challenges. Comfortable working in a fast-paced, rapidly changing environment. Strong interest and aptitude to break down large, complex problem statements into manageable work packets.

Overview: Molecule AI, an innovative AI-based drug discovery company, seeks a Computational Scientist skilled in molecular modelling, molecular dynamics (MD) simulations, and machine learning for drug discovery. This role involves developing and evaluating computational methods for molecular property prediction, utilising molecular modelling for drug discovery, and working with AI models for de novo drug design. Relevant areas of experience include the direct application of MD to drug discovery, computer-aided drug design, molecular modelling and medicinal chemistry. Specific knowledge of any of these areas is less critical, and higher weightage will be placed on solid research skills and a history of innovation and accomplishment. Qualifications: Ph.D./M.Sc. from a reputed institution or university in a related field with a focus on drug discovery. Post-doctoral experience is desirable but not mandatory. Expertise in molecular modelling, MD simulations, and free energy calculations. Proficient in Python. Strong problem-solving and communication skills. Key Responsibilities: Computational Chemist in Drug Discovery 1. Molecular Modeling & Drug Design Conduct molecular docking (AutoDock, Unidock) to predict binding modes of small molecules. Perform virtual screening of compound libraries to identify potential hits. Use molecular dynamics (MD) simulations (GROMACS, AMBER, etc) to study protein-ligand interactions. Perform structure-based drug design (SBDD) and ligand-based drug design (LBDD). Predict ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) properties using machine learning algorithms & AI-based approaches. 2. Cheminformatics & Data Analysis Analyze structure-activity relationships (SAR) to guide medicinal chemistry efforts. Apply machine learning (ML) & AI-based approaches for predictive modeling (QSAR, deep learning). Work with large chemical databases (ChEMBL, PubChem, ZINC) to extract relevant data. Develop pharmacophore models to identify key molecular features for activity. 3. Protein Modeling & Bioinformatics Perform homology modeling for proteins with unknown structures. Predict protein-ligand & protein-protein interactions. Analyze protein dynamics & conformational changes relevant to drug binding. 4. Collaboration with Experimental Teams Work closely with medicinal chemists to optimize lead compounds. Support biologists & pharmacologists in interpreting biochemical assay data. Validate computational predictions with experimental results (X-ray crystallography, NMR, biochemical assays). 5. Software & Tools Development Develop custom scripts (Python, & others) for data analysis & automation. Use quantum mechanics/molecular mechanics (QM/MM) for detailed electronic structure analysis. Stay updated with emerging computational tools (AlphaFold, DeepChem, DiffDock). 6. Documentation & Reporting Prepare technical reports & presentations for stakeholders. Maintain detailed records of computational experiments. Contribute to scientific publications and patent applications. The right candidate will have 2-5 years of industrial work experience and strong coding ability. **Interested candidates can send their CVs to info@moleculeai.com or priyanka.balodi@moleculeai.net to apply for this position.

Position Summary: We are seeking a highly motivated individual with expertise in computational chemistry to join our team as a Postdoctoral Fellow or Scientist, depending on experience level. The position will involve applying advanced computational methods to design, optimize, and analyze small molecules and their interactions with biological targets, contributing to drug discovery and disease modeling efforts. The successful candidate will have a PhD in computational chemistry, cheminformatics, physical chemistry, or a related field, with a deep understanding of molecular modeling, simulations, and structure-activity relationships. Fresh PhD graduates will be hired as Postdoctoral Fellows for a two-year term, while candidates with at least two years of postdoctoral fellowship or industry experience will be considered for a Scientist position. Key Responsibilities: Apply deep domain knowledge in computational chemistry to support drug discovery projects, including virtual screening, lead optimization, and ADME/Tox predictions. Utilize molecular modeling, molecular dynamics simulations, quantum mechanics, and docking techniques to understand ligand-protein interactions and predict binding affinities. Integrate chemical data with multi-omics data (genomics, transcriptomics, proteomics, and metabolomics) to identify novel therapeutic opportunities and understand disease mechanisms. Work with a team of computational biologists and software experts to develop and apply AI/ML approaches for chemical property prediction and drug design. Stay up to date with the latest advancements in computational chemistry, cheminformatics, and AI-driven drug discovery to incorporate cutting-edge research into project efforts. Collaboration & Project Management: Work closely with cross-functional teams, including medicinal chemists, biologists, computational scientists, and software engineers to enhance translational research efforts. Work with the Scientific Manager to help in project planning, execution, and reporting, ensuring alignment with research objectives. Communicate findings effectively through reports, presentations, and discussions with internal teams and external collaborators. Publish research findings in high-impact, peer-reviewed journals. Present work at scientific conferences, symposia, and internal research meetings. Contribute to grant applications and funding proposals where relevant. Qualifications & Experience: PhD in computational chemistry, cheminformatics, physical chemistry, or a closely related field. Strong expertise in molecular modeling, molecular dynamics simulations, quantum mechanics, and virtual screening techniques. Solid understanding of drug discovery principles, medicinal chemistry concepts, and structure-activity relationships. Proficiency with relevant computational chemistry software (e.g., Schrödinger, OpenEye, GROMACS, Amber) and programming languages (e.g., Python, R). Excellent verbal and written communication skills, with the ability to convey complex chemical and computational concepts clearly. Preferred: Experience with large-scale chemical data analysis and cheminformatics tools. Experience applying machine learning or artificial intelligence to chemical problems. Previous experience working in a multidisciplinary research environment, especially in a biopharmaceutical setting. Other Considerations: Fresh PhD graduates will be hired as Postdoctoral Fellows for a two-year term with an opportunity for promotion to Scientist based on performance. Candidates with at least two years of postdoctoral experience in computational chemistry in either academia or industry will be hired as Scientists with opportunities for career advancement. Why Join Us? Work at the cutting edge of computational chemistry and AI-driven drug discovery. Contribute to groundbreaking disease modeling and omics integration efforts. Collaborate with leading experts in multiple disease domains. Competitive salary, benefits, and career development opportunities. Graduation