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Molecular Dynamics (MD) Simulation Expert | GROMACS | Docking | MM-PBSA | Drug Discovery | ADMET |

Profile Summary

I am a Mechanical Engineer (M.Tech) with a strong focus on computational simulation and molecular modeling, particularly in the area of protein–ligand interactions. My work involves Molecular Dynamics (MD) simulations using GROMACS, molecular docking, and binding free energy calculations (MM-PBSA) for studying stability and interaction behavior of biomolecular systems. I have experience in complete computational workflows including virtual screening, ADMET analysis, docking, and long-timescale MD simulations (up to 200 ns), followed by detailed trajectory analysis such as RMSD, RMSF, SASA, hydrogen bonding, and structural stability evaluation. My research work includes the identification of potential inhibitors targeting Mycobacterium tuberculosis proteins, where I applied simulation-driven approaches to evaluate binding affinity and molecular stability. I am particularly interested in applying computational techniques to support drug discovery, protein-ligand interaction studies, and interdisciplinary research combining engineering and life sciences. I focus on delivering scientifically accurate analysis, reproducible workflows, and clear interpretation of results for research and applied applications.

Subject Matter Expertise

• ★ Molecular Modeling
• ☆ Drug Discovery
• ☆ High Throughput Screening (HTS)
• ☆ Hit-to-Lead & Lead Optimization
• ☆ High Content Screening/Imaging
• ☆ Small Molecule Drug Development

Services

• Writing
• Research
• Consulting
• Data & AI

Writing Medical Writing, Technical Writing

Research Feasibility Study, Gap Analysis, Scientific and Technical Research, Systematic Literature Review

Consulting Healthcare Consulting

Data & AI Predictive Modeling, Statistical Analysis

Work Experience

Researcher

Omega Concepts Classes

January 2022 - Present

Assistant Professor (Contractual)

G.B.Pant Engineering college, Pauri Garhwal

August 2012 - June 2022

Education

M.Tech (Mechanical )

Uttarakhand Technical University

August 2010 - August 2012

Master of Engineering

G.B. Pant Engineering College

July 2010 - August 2012

Certifications

• Certification details not provided.

Publications

JOURNAL ARTICLE

Amit Joshi, Ragini Pant, Tanuja Joshi, Priyanka Maiti, Mahesha Nand, Tushar Joshi, Veena Pande, Subhash Chandra (2021). Identification of potent Antigen 85C inhibitors of Mycobacterium tuberculosis via in-house lichen library and binding free energy studies Part-II . Journal of Molecular Graphics and Modelling.

Amit Joshi, Ragini Pant, Priyanka Maiti, Mahesha Nand, Veena Pande, Subhash Chandra (2020). Identification of potential Mycolyltransferase Ag85C inhibitors of Mycobacterium tuberculosis H37Rv via Virtual High Throughput Screening and Binding free energy studies . Journal of Molecular Graphics and Modelling.