I will do molecular dynamics simulation, pathway design, dft, qsar

I will help you with in silico drug discovery using industry-standard tools like GROMACS, ORCA, AutoDock, Schrödinger, and Python-based cheminformatics.

This gig includes services such as:

Molecular Docking (Protein-Ligand) using Glide/MOE/AutoDock

MD Simulation in GROMACS and 100 ns of a complex in just ~6 hours (GROMACS up to 5000 ns)

• RMSD
• RMSF
• SASA
• RG
• H-Bond
• DCCM
• PSA
• PCA
• DSSP
• FEL

QSAR Modeling

• 2D/3D
• IC50/pIC50 regression
• Descriptor optimization

DFT Calculations:

• HOMO-LUMO gap, orbital plots, ESP maps
• Geometry optimization, IR frequencies
• UV/Vis (TD-DFT), fluorescence

Pharmacophore Modeling and Virtual Screening

Binding Energy Calculations

• MM-GBSA
• MM-PBSA

3D/2D Visualization of binding interactions of Protein-Ligand

Optional:

• Method
• Result and Discussion Section for publication/thesis

You'll receive:

• .pdb/.xyz/.csv files
• written analysis
• Score sheets + graphs
• 300/500/600dpi images of interactions

Whether you're a PhD/MS student, academic researcher, or industry scientist, I provide fast, accurate results with publication-quality visuals.

Before placing your order, message me to ensure your targets and ligands are compatible with the tools