CORDIS Project
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This project focuses on understanding hydrogen bonds and their role in various materials. It aims to develop machine-learning techniques to analyze atomistic simulations, identifying structural patterns that govern the properties of hydrogen-bonded systems.
Hydrogen bonds are ubiquitous and fundamental in nature, underpinning the behavior of systems as different as water, proteins and polymers.
Much of this flexibility derives from their propensity to form complex topological networks, which can be strong enough to hold Kevlar together, or sufficiently labile to enable reversible structural transitions in allosteric proteins.
Simulations must treat the quantum nature of both electrons and protons to describe accurately the microscopic structure of…
ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
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