CECAM Workshop: Physiological role of ions in the brain: towards a comprehensive view by molecular simulation

This CECAM workshop will face the challenges of computing metals and it will discuss the role of metal ions in biological function, drug discovery and material science.

Selected topics to be covered during the Meeting include:

1. Molecular simulations of ligand-neuroreceptor interactions, neuroreceptor activation and ion permeation and gating of ion channels at different ionic strengths.

2. Multiscale simulations of ligand binding to metallo-proteins and metallo-enzyme mechanisms involved in neuronal cascades.

3. Role of ions for nucleic acids structure, dynamics and binding to their target proteins.

4. Development of accurate force fields for the treatment of ions in interaction with biomolecules.

5. Accurate description of ions in solutions, based on effective potentials and/or on quantum chemical methods.

6. Proton transfer phenomena in neuroreceptors.

Workshop website: Physiological role of ions in the brain