2013/08/05 by Diego Prada‐Gracia, Diego Prada-Gracia, Prada-Gracia, Diego +2
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Protein Structure and Dynamics #Spectroscopy and Quantum Chemical Studies #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.1308.1030
arxiv created 2013/08/05 · openalex publication_date 2013/08/05 · arxiv updated 2013/08/06 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
At the fundamental level, our understanding of water hydrogen-bond dynamics has been largely built on the detailed analysis of classical molecular simulations. The latter served to develop a plethora of hydrogen bond definitions based on different properties, including geometrical distances, topology and energetics. Notwithstanding, no real consensus emerged from these approaches, making the development of a consistent and reliable definition elusive. In this contribution, a framework to study hydrogen bonds in liquid water based purely on kinetics is presented. This approach makes use of the analysis of commitment probabilities without relying on arbitrarily chosen order parameters and cutoffs. Our results provide evidence for a self-consistent description, resulting in a clear multi-exponential behavior of the kinetics.