Thursday, 14:15 - 14:40 h, Room: H 3005

 

Deok-Soo Kim
Molecular distance geometry problem: A perspective from the Voronoi diagram

 

Abstract:
Molecular distance geometry problem (MDGP) is to determine the three-dimensional structure of biomolecule from a subset of distances between pairs of atoms constituting the molecule. MDGP is important because molecular structure is critically used for understanding molecular function, particularly for NMR technology. There have been various approaches for solving MDGP such as branch-and-prune, geometric build-up, global optimization, etc. It is interesting to note that it is hard to find any approach based on the Voronoi diagram despite that the MDGP is an intrinsic geometric problem among neighboring atoms. The Voronoi diagram of atoms, the additivly-weighted Voronoi diagram in computational geometric term, represents the correct proximity among atoms in a compact form and is very useful for efficiently and correctly solving any kinds of shape-related molecular structure problem. In this presentation, we will discuss a potentially useful approach to connect the Voronoi diagram of atoms with an efficient solution of the MDGP.

 

Talk 3 of the invited session Thu.2.H 3005
"Distance geometry and applications" [...]
Cluster 2
"Combinatorial optimization" [...]

 

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