I will molecular docking analysis modeling and drug design solutions

Gig Description: Expert Computer-Aided Drug Design and Molecular Dynamics Simulation Services

Unlock the potential of your drug discovery projects with expert computational chemistry and molecular modeling services. I provide comprehensive support in protein-ligand docking, molecular dynamics simulations, virtual screening, pharmacophore modeling, and pharmacokinetic predictions.

Our Services Include:

Molecular Dynamics Simulations (up to 200 ns):

• Protein Simulations
• Protein-Drug Interaction Simulations
• Protein-Peptide Interaction Simulations

Detailed MD Simulation Analysis:

• RMSD (Root Mean Square Deviation)
• RMSF (Root Mean Square Fluctuation)
• Protein-Ligand Contact Analysis
• Hydrogen Bonding Analysis
• Radius of Gyration
• Solvent Accessible Surface Area (SASA)
• Principal Component Analysis (PCA)
• MMPBSA and GMGBSA Calculations

Docking Solutions:

• Standard Docking
• Advanced Docking
• Covalent Docking
• Induced Fit Docking

Comprehensive Virtual Screening:

• Pharmacophore-based Screening
• Ligand-based Screening
• Structure-based Screening
• Complex-based Screening

Tools and Software Expertise:

• MOE
• GROMACS
• AutoDock
• AutoDock Vina
• VMD
• Discovery Studio (DS)
• Chimera
• Chimera-X
• PyMol
• admetSAR (server)
• Swissdo