Milestone 3

Computational modeling of the early events in polycondensation

In this milestone, we aim at creating computational protocols to study bioinspired mineralization. 

Paper #2:

In order to obtain a reliable model for MD simulations of spin-labelled lysozyme, we have prepared crystals of lyszyme after reaction with iodoacetamide. Surprisingly, this minimal chemical modification of the histidine-15 sidechains has an impact on the crystal packing.

https://journals.iucr.org/f/issues/2025/02/00/va5062/index.html