プロフィール詳細

プロジェクトを作成

★★★★★

☆☆☆☆☆

★★★★★

☆☆☆☆☆

Dr. Yuvraj S.に依頼

India

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

プロフィール概要

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.

専門分野

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

サービス

• Research
• Consulting

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

Consulting Scientific and Technical Consulting

職務経験

PhD Student

Indian Institute of Science Education and Research, Tirupati

- 現在

Application Scientist

Prescience in silicon Private Limited

3月 2026 - 現在

学歴

PhD

Indian Institute of Science Education and Research Tirupati

8月 2021 - 2月 2026

認定資格

• Master Of Science

  IISER Tirupati

  1月 2026 - 現在

出版物

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.