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$
USD
I will perform MD simulations, molecular docking and data analysis
About this Gig
I can help you with:
Molecular docking and protein-ligand interaction analysis
Post-simulation analysis including RMSD, RMSF, PCA and interaction analysis
Markov State Models, correlation networks and graph-based analysis
Computational drug discovery and de novo molecular design
Scientific data analysis using Python, R and MATLAB
Interpretation and visualization of computational results
Review and optimization of molecular modeling workflows
I provide careful, reproducible analysis with clear scientific interpretation and presentation-ready outputs.
Domain:
Machine Learning
Expertise:
Feature learning
•
Predictive analysis
Programming language:
Python
•
R
•
MATLAB
Tools:
TensorFlow
•
Excel
Technology:
Python
•
PyTorch
•
scikit-learn
•
MATLAB
•
Pandas
•
RStudio
My Portfolio
FAQ
What information do you need before starting the project?
Please provide a brief description of your project, the type of analysis required, available input files/data, software preferences if any, and your expected deliverables. For docking or MD projects, please also provide protein/ligand structures and any existing simulation or docking files.
Can you analyze existing MD trajectories or docking results?
Yes. I can analyze supplied trajectories, docking poses, interaction profiles, and related data, including RMSD, RMSF, PCA, protein-ligand interactions, conformational analysis, and scientific visualization.
Do you perform molecular dynamics simulations from scratch?
Yes, but depending on the computational resources. Please contact me before ordering a full MD simulation so I can confirm the scope, timeline, and cost.
Which molecular modeling software do you work with?
I have experience with AMBER and GROMACS for molecular dynamics simulations, along with molecular docking, PyMOL, RDKit, Python, R, MATLAB, Shell (scripting) and related computational biology tools.
Can you work with multiple ligands or protein–ligand complexes?
Yes, but the workload depends on the number of systems and the type of analysis required. Please contact me first for projects involving multiple ligands, large-scale docking, or several MD trajectories.
Will you provide figures and interpretation of the results?
Yes. Depending on the selected package, I can provide clear scientific interpretation, publication- or presentation-quality figures, and a concise summary of the main findings.
Can you help review or troubleshoot my computational workflow?
Yes. I can review molecular docking, MD simulation, or computational biology workflows, identify methodological issues, recommend suitable tools and parameters, and help improve reproducibility.
Will my data and unpublished results remain confidential?
Yes. Client data, unpublished results, structures, and project information will be treated as confidential and used only for completing the agreed work.
