Profile Details

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Hire Dr. Yuvraj S.

India

USD 20 /hr

Computational Scientist in Physics & Chemistry | MD Simulations, ML Models, Materials & Drug Modeling

Profile Summary

I am a Computational Scientist with expertise in physics- and chemistry-based molecular simulations, machine learning models, and scientific computing. I completed my PhD at Indian Institutes of Science Education and Research, where my research focused on molecular dynamics simulations, soft matter, polymers, and materials modeling. I also have industry experience working on computational modeling and simulation-driven research problems. My work primarily involves atomistic and coarse-grained molecular dynamics simulations using tools such as GROMACS and LAMMPS. I have experience in polymer and materials simulations, diffusion and transport analysis, interfacial systems, density and structural analysis, force-field handling, and trajectory post-processing. I also develop automated analysis workflows and scientific Python tools for large-scale simulation data processing. In addition to simulations, I work with machine learning and data-driven approaches for scientific analysis and predictive modeling. My technical skill set includes Python, HPC/Linux environments, workflow automation, data analysis, and scientific visualization. I am interested in collaborating on projects involving: * Molecular dynamics simulations * Materials and polymer modeling * Drug and biomolecular modeling * Simulation workflow automation * Scientific Python development * Data analysis and ML-assisted modeling * HPC simulation setup and optimization I am passionate about applying computational methods to solve real scientific and industrial problems and delivering reproducible, high-quality research and analysis.

Subject Matter Expertise

• ☆ Quantum Chemistry
• ☆ Computational Chemistry
• ☆ Statistical Mechanics
• ☆ Thermodynamics
• ☆ Python
• ☆ Scikit-learn

Services

• Research
• Consulting

Research Gray Literature Search, Scientific and Technical Research, Systematic Literature Review, Secondary Data Collection

Consulting Scientific and Technical Consulting

Work Experience

PhD Student

Indian Institute of Science Education and Research, Tirupati

- Present

Application Scientist

Prescience in silicon Private Limited

March 2026 - Present

Education

PhD

Indian Institute of Science Education and Research Tirupati

August 2021 - February 2026

Certifications

• Master Of Science

  IISER Tirupati

  January 2026 - Present

Publications

JOURNAL ARTICLE

Yuvraj Singh, Mantu Santra, Rakesh S. Singh (2025). Manifestations of the possible thermodynamic origin of supercooled water's anomalies in non-classical vapour nucleation at negative pressures . Molecular Physics.

Yuvraj Singh, Chandan K. Choudhury, Rikhia Ghosh, Rakesh S. Singh (2024). Computational investigation of the effects of polymer grafting on the effective interaction between silica nanoparticles in water . Soft Matter.