Allostery Hotspots & Communication Pathways — Hands-on

Learn how to detect, visualize and interpret allosteric communication in proteins. This module connects networks, normal modes and MD-based pathway analysis to identify allosteric hotspots, characterize communication routes and propose allosteric design or modulation strategies for enzymes, receptors and complexes.

Allostery Hotspots & Communication Pathways

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Session Index

Session 1 — Allostery Concepts, Networks & Hotspots Session 2 — Normal Modes, ENMs & Communication Paths Session 3 — MD-Based Allosteric Pathways & Perturbations Session 4 — Allosteric Design Ideas, Reporting & Case Studies

Session 1

Fee: Rs 26800

Allostery Concepts, Networks & Hotspots

Foundations of allostery and communication

concerted vs sequential models allosteric sites vs orthosteric sites examples from enzymes and receptors

Residue interaction networks from structures

building graphs from contacts edge definitions and cutoffs centrality and community concepts

Allosteric hotspot indicators

betweenness and degree centrality interface and hinge-like regions evidence from mutation and disease data

Session 2

Fee: Rs 30800

Normal Modes, ENMs & Communication Paths

Elastic network models and normal mode basics

coarse-grained ENM concepts low-frequency collective modes linking modes to functional motions

Pathways and communication metrics from ENMs

perturbation response ideas coupling between distant sites identifying residue chains along modes

Overlaying network and mode information

consensus allosteric hotspots visualizing pathways on structures prioritizing regions for deeper MD analysis

Session 3

Fee: Rs 34800

MD-Based Allosteric Pathways & Perturbations

Extracting communication from MD trajectories

dynamic interaction networks correlations and mutual information time-averaged vs state-specific networks

Pathway extraction and ranking from MD

shortest and highest-flow paths comparison across ligand/bound states robust vs transient communication routes

Perturbation ideas and mutational impacts

virtual mutations at hotspots effects on networks and pathways connecting to experimentally observed variants

Session 4

Fee: Rs 37800

Allosteric Design Ideas, Reporting & Case Studies

Allosteric site prioritization and design ideas

ranking potential allosteric pockets stabilizing or destabilizing pathways linking to small-molecule or protein modulators

Case studies: enzymes, GPCRs and multi-domain proteins

known allosteric switches mutational analysis of communication translating insights to experiments

Deliverables: allosteric communication report & visuals

network and pathway figures hotspot and site tables design and mutation recommendations

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Allostery Hotspots & Communication Pathways Training | Networks, Pathways & Allosteric Design

Allostery Hotspots & Communication Pathways — Hands-on