Integrative Structural Modeling & Restraint Fusion — Hands-on

Build hybrid structural models by fusing restraints from multiple experimental techniques. This module walks through how to represent components, encode restraints from crystallography, cryo EM, NMR, SAXS and XL MS, generate and score ensembles of models, and validate integrative structures with transparent uncertainty and FAIR archiving.

Integrative Structural Modeling & Restraint Fusion

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Session Index

Session 1 — Systems, Restraints & Representation Session 2 — Sampling, Scoring & Model Generation Session 3 — Ensemble Analysis, Validation & Uncertainty Session 4 — Integrative Workflows, FAIR Archiving & Reporting

Session 1

Fee: Rs 8800

Systems, Restraints & Representation

Integrative modeling concepts and use cases

large assemblies and complexes heterogeneous and flexible systems motivation for hybrid approaches

Sources and types of structural restraints

cryo EM maps and X ray contacts SAXS and NMR restraints XL MS and distance bounds

Representation of subunits, domains and coarse graining

rigid bodies and flexible linkers bead based models coordinate and restraint bookkeeping

Session 2

Fee: Rs 11800

Sampling, Scoring & Model Generation

Search strategies and sampling schemes

rigid body sampling flexible linker sampling Monte Carlo and heuristic moves

Scoring functions and restraint fusion

weighting different data types penalising restraint violations avoiding double counting information

Generating and storing model ensembles

independent sampling runs clustering solutions tracking scores and metadata

Session 3

Fee: Rs 14800

Ensemble Analysis, Validation & Uncertainty

Analysing ensembles of integrative models

RMSD and clustering of solutions contact maps and distance distributions consensus versus alternative arrangements

Validation against input data and cross validation

restraint satisfaction statistics holdout and bootstrap strategies independent experimental checks

Quantifying and communicating uncertainty

precision for different regions representative models and spreads visual encoding of confidence

Session 4

Fee: Rs 18800

Integrative Workflows, FAIR Archiving & Reporting

End to end integrative modeling workflow case study

Theory + Practical

Model formats, deposition and FAIR practices

PDB dev integrative formats overview restraint and protocol documentation reproducible scripts and configs

Figure ready panels and methods text for manuscripts

communicating ensembles and uncertainty reporting validation and limitations checklists for reviewers and depositions

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Integrative Structural Modeling & Restraint Fusion Training | Hybrid Restraints, Ensembles, Validation

Integrative Structural Modeling & Restraint Fusion — Hands-on