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Doing Charges Right: Modelling Ion-Controlled Biological Processes with the Correct Toolbox

CORDIS · observation · Publication date unknown

ons, preventing, e.g., accurate modelling of calcium signalling processes. This now well-recognized deficiency hampers faithful modelling of complex ion-involving biological processes. We will employ machine learning techniques to build a de novo comprehensive force field for biological systems, that accounts for electronic polarization in a mean field way via charge scaling. This approach will qualitatively improve modelling of ions in biological contexts without additional computational costs. This will allow us to address accurately the following highly relevant ion-specific processes of increasing complexity from molecular over cellular to organ levels: 1. Dissolution of radical anions of aromatic molecules as key intermediates in technologically and biologically important non-enzymatic and enzymatic Birch reduction processes. 2. Direct membrane translocation of cationic cell penetrating peptides with a potential of drug delivery. 3. Circulation of calcium ions as signalling charge carriers through ion channels of hair cells in the cochlea. At the same time, the newly developed

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recordType

award

status

SIGNED

region

EU

value

2499115

unit

EUR