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Persistent Homology Analysis of Osmolyte Molecular Aggregation and Their Hydrogen-bonding Networks by Xia, Kelin; Anand, D Vijay; Saxena, Shikhar; Mu, Yuguang is a scholarly article available to read on EtoBox.

What is Persistent Homology Analysis of Osmolyte Molecular Aggregation and Their Hydrogen-bonding Networks about?

Two types of osmolytes, i.e., trimethylamin N-oxide (TMAO) and urea, demonstrate dramatically different properties in a protein folding process. Even with the great progresses in revealing the potential underlying mechanism of these two osmolyte systems, many problems still remain unsolved. In this paper, we propose to use the persistent homology, a newly-invented topological method, to systematically study the osmolytes molecular aggregation and their hydrogen-bonding network from a global topological perspective. It has been found that, for the first time, TMAO and urea show two extremely different topological behaviors, i.e., extensive network and local cluster. In general, TMAO forms highly consistent large loop or circle structures in high concentrations. In contrast, urea is more tightly aggregated locally. Moreover, the resulting hydrogen-bonding networks also demonstrate distinguishable features. With the concentration increase, TMAO hydrogen-bonding networks vary greatly in their total number of loop structures and large-sized loop structures consistently increase. In contrast, urea hydrogen-bonding networks remain relatively stable with slight reduce of the total loop num

Author

Xia, Kelin; Anand, D Vijay; Saxena, Shikhar; Mu, Yuguang

Published

2019

Language

EN