Molecular docking
Assess plausible binding poses and summarize the interactions identified. Docking scores are computational estimates and require context.
Molecular Simulations & DFT
Scope a molecular modeling project around the scientific question you need to answer. We discuss the system, available structures and interpretation before choosing an approach.
Request a project quoteWhere we can help
Molecular dynamics
Study how the model behaves over time and agree which measures of stability, flexibility or interactions are relevant.
Density functional theory
Discuss geometry optimization and electronic properties for a defined molecular system. The calculation and outputs depend on the research question.
What we need from you
- Research question and any existing structure or compound files
- System conditions and previous calculations, if available
- Desired outputs, deadline and any reviewer requirements
What you receive
- Methods and settings agreed in the project scope
- Relevant plots, tables and interpretation of limitations
- Agreed source files, such as structures, trajectories or calculation outputs
What modeling outputs look like
Two figures from a paper co-authored by Maaz Waseem, alongside an illustrative DFT report template.
Docking interactions
Protein structure details around predicted ligand contacts.
Normal mode analysis
Deformability, mode variance, an elastic network and a covariance map from the paper’s normal mode analysis.
DFT geometry report
Illustrative template using water as a reference molecule.
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Molecular simulation report template
- Research question, system and starting structures
- Agreed simulation settings and quality checks
- Plots and interpretation, with uncertainty and limitations
- Inventory of structures, plots and trajectory files included in the handover
DFT report template
- Molecule, charge and spin state
- Functional, basis set and environment
- Optimized geometry and agreed properties, with units
- Convergence checks, limitations and output files
Discuss your project
We quote simulations and DFT separately when they answer different questions. Modeling results can support research decisions alongside other evidence.
Request a project quote Docking and dynamics on FiverrRelated service: Bioinformatics & Multi-Omics Analysis
