Molecular Dynamics Simulation (MD)

📝 Product Description (Main Editor Field)

Molecular Dynamics (MD) Simulation offers atom-level insight into the time-dependent behavior of biomolecular systems. This technique reveals conformational changes, interaction stability, and binding dynamics that static docking alone cannot capture.

Whether you’re validating docking results, exploring protein-ligand interactions, or assessing structural flexibility, our MD service provides accurate, reproducible, and publication-grade simulations using industry-standard force fields and protocols.

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🔬 Package Features

• Initial energy minimization and equilibration

• Production runs up to 200 ns (longer durations available)

• Full system solvation & neutralization

• Constant pressure & temperature control (NPT ensemble)

• RMSD, RMSF, H-bond, radius of gyration, SASA, and PCA plots

• Trajectory files (DCD, PDB, XTC, etc.)

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📁 Deliverables

• Simulation trajectory and topology files

• Energy plots and molecular behavior graphs

• Final coordinates and snapshots

• Full technical report with interpretation