A method for modeling icosahedral virions

Rotational symmetry boundary conditions

Tahir Çağin, Michael Holder, Bernard Pettitt

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

We present two techniques for implementing a new method of simulating an entire virion. Earlier computer simulations of a capsid protein revealed large edge effects due to the use of free standing boundaries. Because of the size of a given protomer, conventional three‐dimensional periodic boundary conditions would be extremely wasteful. This would require an extremely large number of solvent molecules, and therefore would be computationally feasible for only a fragment of the entire virion. The new method employs non‐space‐filling computational cells in molecular modeling and molecular dynamics with the boundary conditions based on the icosahedral group. The method is general and could be used for any molecular system with a point group symmetry. With this method, the dynamical and spatial intra and interprotomer correlations can be studied at atomic levels. The technique is applicable to any virion with icosahedral symmetry. A sample calculation involving a geometry optimization of the human rhinovirus coat proteins is given to demonstrate the technique.

Original languageEnglish (US)
Pages (from-to)627-634
Number of pages8
JournalJournal of Computational Chemistry
Volume12
Issue number5
DOIs
StatePublished - 1991
Externally publishedYes

Fingerprint

Rotational symmetry
Capsid Proteins
Boundary conditions
Proteins
Point groups
Molecular modeling
Protein Subunits
Crystal symmetry
Modeling
Molecular dynamics
Entire
Protein
Edge Effects
Molecular Modeling
Molecules
Geometry
Computer simulation
Symmetry Group
Periodic Boundary Conditions
Molecular Dynamics

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

A method for modeling icosahedral virions : Rotational symmetry boundary conditions. / Çağin, Tahir; Holder, Michael; Pettitt, Bernard.

In: Journal of Computational Chemistry, Vol. 12, No. 5, 1991, p. 627-634.

Research output: Contribution to journalArticle

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