Service / Technology Type

Molecular Dynamics

The service focuses on modelling, simulation, and AI-based analysis to relate biomolecular structure, dynamics, interactions, and function, supporting rational design of proteins and enzymes.

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Details

The service focuses on modelling, simulation, and AI-based analysis to relate biomolecular structure, dynamics, interactions, and function, supporting rational design of proteins and enzymes. As part of Instruct-ERIC, it offers tailored computational support that complements experimental structural biology through integrative, structure-guided research strategies. Rather than standardised workflows, the service involves close collaboration, individualised method development, and hands-on scientific guidance for selected projects.

Service offered:

  • Molecular simulations across scales
  • Free energy computations
  • Structural modelling and variant analysis
  • Allosteric mechanism analysis

Service/Technology Instances

Molecular Dynamics

Molecular Dynamics Experts

Holger Gohlke
Holger Gohlke

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