CAPABILITIES
Consulting, molecular modeling, and computational execution are available separately or together. Every engagement has an agreed scientific scope and deliverables.
SERVICES
Discuss an existing dataset, design a new study, or commission a managed computational project.
Design the right computational experiment before investing in simulation time.
Study feasibility, modeling strategy, protocol design, choice of controls, interpretation of prior results, and research planning.
Feasibility assessments, protocols, design memos, scoped execution plans.
Discuss this service →Prepare chemical inputs and explore molecular properties with documented assumptions.
Small-molecule structure assessment, stereochemistry, conformations, descriptor calculations, structure comparisons, and receptor/ligand preparation. Tools include RDKit, PDBFixer and compatible parameterization workflows.
Prepared SDF/PDB structures, descriptor tables, input-validation summaries.
Discuss this service →Investigate possible binding modes and prioritize hypotheses for further study.
Structure-based protein–ligand docking, receptor and ligand preparation, docking-region design, pose comparison, selected virtual screening and qualitative interaction interpretation. Tools include AutoDock Vina and Meeko.
Predicted poses, score tables, prepared coordinates, molecular interaction views, limitations.
Discuss this service →Examine molecular behavior over time using documented simulation protocols.
Supported biomolecular system setup, equilibrium protocols, independent MD replicas, production simulations, checkpointing, and method-specific QC. OpenMM and GROMACS are within the service scope, with methods selected per project.
Simulation inputs, logs, agreed trajectories, run provenance, QC summaries and selected checkpoints.
Discuss this service →Turn simulation trajectories into quantitative structural evidence.
RMSD, RMSF, radius of gyration, hydrogen-bond and contact analyses, conformational comparisons, stability metrics, and appropriate replicated-study summaries using Python, MDTraj and MDAnalysis.
Analysis tables, methodological definitions, plots, figures, and written technical interpretation.
Discuss this service →Communicate methods and results clearly, with evidence suitable for scientific review.
Molecular illustrations, docking pose figures, trajectory animations, reproducibility records, methods documentation, figures and scoped technical reports using PyMOL and Python-based workflows.
Publication-resolution graphics, labeled figures, available supporting data, technical reports and animation files when scoped.
Discuss this service →STANDARD DELIVERY
Depending on scope, projects include a methods record, documented inputs, agreed numerical results, relevant figures, quality-control findings, and a concise scientific interpretation.
