Scientist (Computational Chemistry / Materials & Molecular Modeling)

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.