Structural Ensembles, Conformers & Disorder — Hands-on

Learn how to work with structural ensembles, conformers and disordered regions rather than relying on a single static structure. This module covers conformer generation ideas, ensemble analysis and clustering, intrinsic disorder annotation and dynamics-aware interpretation so that your modeling and design decisions reflect the real conformational space of biomolecules.

Structural Ensembles, Conformers & Disorder

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Session Index

Session 1 — Ensemble & Conformer Concepts Session 2 — Ensemble Analysis & Clustering Session 3 — Disorder, IDRs/IDPs & Flexibility Session 4 — Mini Capstone: Ensemble Interpretation

Session 1

Fee: Rs 8800

Ensemble & Conformer Concepts

Why structural ensembles matter beyond a single model

conformational heterogeneity functional states and transitions link to dynamics and thermodynamics

Conformer generation ideas and inputs

backbone and side chain sampling local refinement vs global moves ensembles from docking or MD

NMR like ensembles, models and restraints concepts

multiple models in PDB entries experimental restraints as ensemble constraints visualizing and comparing members

Session 2

Fee: Rs 11800

Ensemble Analysis & Clustering

Measuring diversity inside an ensemble

pairwise RMSD matrices per residue RMSF ideas global vs local variability

Clustering conformers and picking representatives

distance metrics and clustering options centroid and medoid structures link to docking and further modeling

Projecting ensembles to low dimensional spaces

PCA and essential dynamics sketches free energy like views along components identifying major motions and basins

Session 3

Fee: Rs 14800

Disorder, IDRs/IDPs & Flexibility Annotation

Intrinsic disorder and fuzzy complexes concepts

IDRs and IDPs role in biology coupled folding and binding ideas limits of static PDB views

Disorder prediction and annotation workflows

sequence based disorder predictors ideas mapping scores onto structures coils, linkers and low complexity regions

Combining ensemble and disorder information

flexible vs rigid segments regions to treat as conformational ensembles implications for docking and design tasks

Session 4

Fee: Rs 18800

Mini Capstone: Ensemble Interpretation

Select a target and define ensemble and disorder questions

Theory + Practical

Build or assemble an ensemble, cluster and annotate flexibility

identify representative conformers map disorder and fluctuations relate conformers to function or binding

Deliverables: ensemble figures, tables and interpretation note

plots for RMSD/RMSF and clustering summary of key conformational states written guidance for downstream use

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Structural Ensembles, Conformers & Disorder Training | Ensembles, IDPs & Dynamics-Aware Models

Structural Ensembles, Conformers & Disorder — Hands-on