Profile Details

Create Project

★★★★★

☆☆☆☆☆

USD 35 /hr

★★★★★

☆☆☆☆☆

Hire Dr. Phúc L.

Vietnam

USD 35 /hr

Computational Chemist | Molecular Dynamics (GROMACS) | Drug Delivery & Nano-Bio Interface Simulation

Profile Summary

I am a computational chemist specializing in molecular modeling, molecular dynamics simulations, and computational analysis of biomolecular systems. My work focuses on understanding molecular interactions and mechanisms relevant to drug discovery, biomaterials, and nano–bio interfaces. I have experience performing molecular docking, molecular dynamics simulations, and trajectory analysis to investigate protein–ligand interactions, nanoparticle–biomolecule interactions, and drug delivery systems. I regularly work with simulation tools such as GROMACS for molecular dynamics simulations and Gaussian for quantum chemical calculations. My research experience includes modeling biomaterials such as silk proteins, chitosan-based systems, and nanomaterials interacting with bioactive compounds. I am particularly interested in studying the molecular mechanisms governing drug delivery, binding stability, and structural dynamics. I can assist with: • Molecular docking and binding pose analysis • Molecular dynamics simulations (system setup, equilibration, production runs) • MD trajectory analysis (RMSD, RMSF, hydrogen bonds, RDF, clustering) • Free energy calculations and interaction analysis • Visualization and scientific figure preparation for publications I aim to deliver reliable computational results and clear analysis that support research projects, publications, and early-stage drug discovery studies.

Subject Matter Expertise

• ★ Molecular Modeling
• ★ Molecular Docking
• ★ Computational Chemistry
• ☆ Materials Science & Engineering
• ☆ Biomaterials
• ☆ Drug Discovery

Services

• Writing
• Research
• Consulting
• Data & AI

Writing Technical Writing

Research Meta-Research, Feasibility Study, Technology Scouting, Fact Checking, Gap Analysis

Consulting Scientific and Technical Consulting

Data & AI Predictive Modeling, Statistical Analysis, Image Processing, Image Analysis, Data Visualization, Big Data Analytics, Data Mining, Data Cleaning, Data Processing

Work Experience

PhD candidate

Ho Chi Minh University of Technology

January 2023 - Present

Education

PhD

Ho Chi Minh university of technology, VNU

September 2023 - Present

Master Engineering Physics

Ho Chi Minh University of Technology

September 2019 - September 2021

Bachelor in Pharmacy

Ho Chi Minh City University of Medicine and Pharmacy - Viet Nam

August 2008 - August 2013

Certifications

• Certified Specialty Pharmacist

  Ministry of Health

  February 2016 - Present

Publications

JOURNAL ARTICLE

Phuc Vu Le, Hanh Thi-Thu Tran (2026). Insights from molecular dynamics simulation into the interaction of chitosan and Bombyx mori fibroin . Physica Scripta.

Phuc Vu Le, Phi Minh Nguyen, Hoa Van Nguyen, Vi Toan Lam, Hanh Thi-Thu Tran, Duy Phuoc Tran (2025). Single layer graphene flake transformation from flat to convex . Discover Materials.