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Updated: Jun 17, 2025

Determining the Ice-binding Planes of Antifreeze Proteins by Fluorescence-based Ice Plane Affinity
Published on: January 15, 2014
Generating proton-disordered ice configurations using orientational simulated annealing
Vitor Fidalgo Cândido1, Roberto Gomes de Aguiar Veiga2, Maurice de Koning1,3
1Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, UNICAMP, 13083-859 Campinas, São Paulo, Brazil.
Abstract:
We examine an algorithm for the creation of proton-disordered ice cells based on a simulated-annealing (SA) scheme for molecular orientations. Application to defect-free ice Ih, a clathrate-hydrate structure, and a random polycrystalline ice Ih sample demonstrates the SA technique to be effective, attaining maximum HB connectivity using relatively short cooling simulations, thus serving as an alternative method for those cases in which the application of topology-based methods is inhibited.
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