CAPLIB: A New Program Library for the Modeling and Analysis of Icosahedrally Symmetric Viral Capsids

[Image: see text] A new program library named “CAPLIB” was developed for the modeling and analysis of icosahedrally symmetric virus capsids. CAPLIB is equipped with the mathematical data of 60 rotation matrices of icosahedral symmetry, 15 planes bisecting the entire capsid structure, and a table summarizing how the 60 asymmetric units (cells) are partitioned by the planes. CAPLIB contains the function to determine the cell numbers of atoms from the atomic positions and the function to determine the rotation axes and angles from the rotation matrices. Using CAPLIB, it is possible to generate the structure of any selected protein unit within the entire capsid by rotating a single protein unit structure. CAPLIB can classify Protein Data Bank files of capsids with the directions of rotation axes, rotate the protein structure onto the standard position, and perform various deformations of the entire capsid. The interface to the molecular graphics software, PyMOL, was also developed for efficient modeling of capsids.