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Special Issue "Symmetry Group Methods for Molecular Systems"

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A special issue of Symmetry (ISSN 2073-8994).

Deadline for manuscript submissions: closed (31 August 2015)

Special Issue Editor

Guest Editor
Prof. Dr. M. Lawrence Ellzey, Jr.

Department of Chemistry, The University of Texas at El Paso, 500 West University, El Paso, Texas 79968, USA
Website | E-Mail
Interests: quantum chemistry; finite groups and their algebras; symmetry adaptation; computational methods; effective Hamiltonian methods; irreducible tensorial sets

Special Issue Information

Dear Colleagues,

Symmetry in chemistry ranges from the properties of atoms to the structure of molecules and the nature of chemical reactions. The theory of group representations is applied to the quantum mechanical treatment of electronic structure obtained from solution of the Schroedinger equation. It has two principle uses: on the one hand to identify states and wave functions and on the other to facilitate computations. Certain levels of symmetry have been included in DFT and ab initio programs. Approximation methods for determining molecular structure and analyzing chemical reactions also employ symmetry even when the structure is not precisely symmetrical. Semi empirical and effective Hamiltonian methods continue to be useful for understanding reaction pathways and structure function correlations and these profit from symmetry considerations.

Contributions are invited on all aspects of symmetry group methods as applied to molecular systems. Pure mathematical treatments that are applicable to chemical concepts are welcome. Possible themes include, but are not limited to:

  • representation theory
  • group algebras
  • irreducible tensorial sets and the Wigner-Eckart theorem
  • lie algebraic methods
  • symmetric group Young-Yamanouchi basis
  • symmetry adaptation
  • effective Hamiltonian methods such as Pauling-Wheland Valence, Bond, Heisenberg, Hubbard, PPP, and Hueckel models, etc.

Prof. Dr. M. Lawrence Ellzey, Jr.
Guest Editor

Keywords

  • representation theory
  • group algebras
  • Wigner-Eckart theorem
  • lie algebraic methods
  • symmetric group
  • symmetry adaptation
  • effective Hamiltonian methods

Published Papers (1 paper)

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Research

Open AccessArticle Towards Symmetry-Based Explanation of (Approximate) Shapes of Alpha-Helices and Beta-Sheets (and Beta-Barrels) in Protein Structure
Symmetry 2012, 4(1), 15-25; doi:10.3390/sym4010015
Received: 22 December 2011 / Revised: 6 January 2012 / Accepted: 12 January 2012 / Published: 19 January 2012
Cited by 1 | PDF Full-text (196 KB)
Abstract
Protein structure is invariably connected to protein function. There are two important secondary structure elements: alpha-helices and beta-sheets (which sometimes come in a shape of beta-barrels). The actual shapes of these structures can be complicated, but in the first approximation, they are usually
[...] Read more.
Protein structure is invariably connected to protein function. There are two important secondary structure elements: alpha-helices and beta-sheets (which sometimes come in a shape of beta-barrels). The actual shapes of these structures can be complicated, but in the first approximation, they are usually approximated by, correspondingly, cylindrical spirals and planes (and cylinders, for beta-barrels). In this paper, following the ideas pioneered by a renowned mathematician M. Gromov, we use natural symmetries to show that, under reasonable assumptions, these geometric shapes are indeed the best approximating families for secondary structures. Full article
(This article belongs to the Special Issue Symmetry Group Methods for Molecular Systems)

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