Cart (Loading....) | Create Account
Close category search window
 

Molecular Geometry: A New Challenge and Opportunity for Geometers

Sign In

Cookies must be enabled to login.After enabling cookies , please use refresh or reload or ctrl+f5 on the browser for the login options.

The purchase and pricing options are temporarily unavailable. Please try again later.
1 Author(s)

Summary form only given. Molecular structure determines molecular function and the geometry is one of the most fundamental aspects of the molecular structure regardless it is organic or inorganic. Despite of its importance, the theory for understanding the geometry of molecules has not been sufficiently developed. In this talk, we will present a unified theory of molecular geometry (MG) as a new discipline and demonstrate how the theory can be used for "accurately", "efficiently", and "conveniently" solving all molecular problems related on structure.The MG theory is based on the beta-complex which is a derived structure from the Voronoi diagram of atoms and its dual structure called the quasi-triangulation. Voronoi diagrams are everywhere in nature and are useful for understanding the spatial structure among generators. Unlike the well-known ordinary Voronoi diagram of points, the Voronoi diagram of spherical atoms has been known to be difficult to compute and to possess a few anomaly cases. Once computed, however, it nicely defines the proximity among the atoms in molecules.This talk will discuss the quasi-triangulation, the dual structure of the Voronoi diagram of atoms, and the beta-complex in the three-dimensional space. It turns out that the beta-complex, together with the Voronoi diagram and quasi-triangulation, can be used to accurately, efficiently, and conveniently solve seemingly unrelated geometry and topology problems for molecules within a single theoretical and computational framework. Among many application areas which will be explained, structural molecular biology and noble material design are the most immediate application area. In this talk, we will also demonstrate our molecular modeling and analysis software, BetaMol in 3D and BetaConcept in 2D, which are entirely based on the beta-complex and the Voronoi diagram. Programs are freely available at the Voronoi Diagram Research Center (VDRC, http://voronoi.hanyang.ac.kr/).

Published in:

Voronoi Diagrams in Science and Engineering (ISVD), 2013 10th International Symposium on

Date of Conference:

8-10 July 2013

Need Help?


IEEE Advancing Technology for Humanity About IEEE Xplore | Contact | Help | Terms of Use | Nondiscrimination Policy | Site Map | Privacy & Opting Out of Cookies

A not-for-profit organization, IEEE is the world's largest professional association for the advancement of technology.
© Copyright 2014 IEEE - All rights reserved. Use of this web site signifies your agreement to the terms and conditions.