author: Michał H. Jamróz, Warsaw
Chimea is a program for determining chirality measures. Chirality measures are described as the distance between a molecule and its mirror image minimized over all its arbitrary orientation-preserving isometries in the R3× Pk Cartesian product of Euclidean and prperties spaces. Following this formalism, different chirality measures can be determined by taking into consideration different sets of atomic properties.
The Gaussian log files and also: pdb, .hau (Hauusian), .gjf (Gaussian), .fmu, .fmv (Veda), .chi (Chimea) can be used as input files.
- Chimea calculates four basic chirality measures:
- CH0 (only atoms positions)
- CH1 (including atom type and connectivity)
- CH2 (mass weighted)
- CH3 (charge weighted)
As an example see the following papers:
1. Michał H. Jamróz, Joanna E. Rode, Sławomir Ostrowski, Piotr F. J. Lipiński, Jan Cz. Dobrowolski, Chirality Measures of α-Amino Acids, J. Chem. Inform. Model., 52(2012)1462-1479.
2. Sławomir Ostrowski, Michal H. Jamróz, Joanna E. Rode, Jan Czeslaw Dobrowolski, On Stability, Chirality Measures, and Theoretical VCD Spectra of the Chiral C58X2 Fullerenes (X=N, B), J. Phys. Chem. A, 116(2012)631–643.
3. Sławomir Ostrowski, Michał H. Jamróz, Jan Czeslaw Dobrowolski, On Stability, Chirality Measures, and Theoretical VCD Spectra of the Heterofullerenes C69X (X = B, Si, Ge, N, P, As), Tetrahedron: Asymmetry, 24 (2013) 1097–1109.