SOURCE-LINKED INTELLIGENCE

Dynamic nanocluster – biomolecule interfaces

CORDIS · observation · Publication date unknown

f dynamical processes at the nanocluster – biomolecule interfaces are missing. To address this need, DYNANOINT will develop new multiscale simulation strategies, assessing critically graph theory and machine learning (ML) methods as potential accelerators for discovery of structure-function relationships combined with traditional electronic structure methods and force-field based dynamical simulations. The methodology is applied to (i) weak chemical interactions between MNCs and proteins, (ii) electronic excitations and charge-transfer interactions at the MNC – environment interface, and (iii) chiral MNC – environment interfaces. PI’s extensive collaboration network to three key experiments around the world ensures efficient spread of impact of this theoretical-computational project to real-life applications. The project has a broad impact on computational nanoscience since the developed open-source software will give new tools to study structure-function relations in low-dimensional, low-symmetry nanostructures for which combination of robust, transferable, and interpretable ML mode

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recordType

award

status

SIGNED

region

EU

value

2499594

unit

EUR