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I will do molecular docking, virtual screening and MD simulation
Bioinformatician Omics Data Analyst
Hi, I’m Maghooz Khan a professional Bioinformatician and AI developer. I work on genomics, metagenomics, RNA-Seq, epigenetics, methylation, CNV analysis, and AI-based bioinformatics projects. I use Py...
Über diesen Service
Need molecular docking, virtual screening, MD simulation or proteinligand interaction analysis for your research?
I will help you study ligand protein or prote in protein interactions using reliable computational drug discovery workflows.
Services include:
- Ligand/protein preparation
- Molecular docking and virtual screening
- Docking score and binding pose analysis
- 2D/3D interaction diagrams
- Molecular dynamics simulation setup/analysis
- RMSD, RMSF, Rg, SASA, H-bond and MM/PBSA-style interpretation
- Scientific report, tables and publication-ready figures
Tools may include AutoDock Vina, PyRx, Chimera/ChimeraX, Discovery Studio, GROMACS, VMD, Pymol and related tools depending on your project.
Please message me before ordering so I can check your protein, ligands, number of compounds, simulation length, timeline and expected deliverables.
FAQ
What information do you need before starting the project?
I need the target protein structure or PDB ID, ligand structures or PubChem IDs, number of compounds, required docking/MD tools if any, project objective, and expected deliverables such as report, figures, tables, or manuscript-style results
Can you work if I only have ligand names or PubChem IDs?
Yes. I can retrieve ligand structures from PubChem or other public databases, prepare them, and use them for docking or virtual screening. For custom or unpublished compounds, please provide SDF, MOL, MOL2, PDB, or SMILES files.
What type of docking analysis will be included?
Depending on the package, I can provide docking scores, best binding poses, ranked ligand tables, 2D/3D interaction diagrams, hydrogen bonds, hydrophobic interactions, active-site interaction discussion, and scientific interpretation.
Do you provide publication-ready figures and tables?
Yes. I can prepare clean figures and tables for thesis, manuscript, presentation, or report use, including docking interaction images, binding affinity tables, pose comparison figures, and MD analysis plots where applicable.
Can you follow a specific research paper or protocol?
Yes. If you have a reference paper, protocol, or journal requirement, share it before ordering. I can design the workflow to match the required tools, parameters, docking grid, ligands, protein preparation steps, or analysis style where possible
What MD simulation analyses can you provide?
For MD projects, I can provide analysis such as RMSD, RMSF, radius of gyration, SASA, hydrogen bonds, energy terms, distance analysis, trajectory visualization, and interpretation of complex stability depending on the package and project scope.
Can you handle protein–protein docking or only protein–ligand docking?
I can support both protein–ligand docking and protein–protein docking, depending on the project. Please share the protein structures, target interaction, and expected analysis so I can confirm the best workflow before starting.
Why message before ordering?
Each project differs in protein size, ligand count, tools, MD length, and report needs, so scope must be checked first.
