Wordom: A user-friendly program for the analysis of molecular structures, trajectories, and free energy surfaces
| Title | Wordom: A user-friendly program for the analysis of molecular structures, trajectories, and free energy surfaces |
| Publication Type | Journal Article |
| Year of Publication | 2011 |
| Authors | Seeber M., Felline A., Raimondi F., Muff S., Friedman R., Rao F., Caflisch A., Fanelli F. |
| Journal | Journal of Computational Chemistry |
| Volume | 32 |
| Issue | 6 |
| Pagination | 1183-1194 |
| Date Published | 2011 Apr 30 |
| Type of Article | Research Article |
| Keywords | Algorithms, Animals, Kinetics, Models, Molecular, Molecular Structure, Peptides, Proteins, Software, Surface Properties, Thermodynamics, Vibration |
| Abstract | Wordom is a versatile, user-friendly, and efficient program for manipulation and analysis of molecular structures and dynamics. The following new analysis modules have been added since the publication of the original Wordom paper in 2007: assignment of secondary structure, calculation of solvent accessible surfaces, elastic network model, motion cross correlations, protein structure network, shortest intra-molecular and inter-molecular communication paths, kinetic grouping analysis, and calculation of mincut-based free energy profiles. In addition, an interface with the Python scripting language has been built and the overall performance and user accessibility enhanced. The source code of Wordom (in the C programming language) as well as documentation for usage and further development are available as an open source package under the GNU General Purpose License from http://wordom.sf.net. |
| DOI | 10.1002/jcc.21688 |
| pubindex | 0143 |
| Alternate Journal | J. Comput. Chem. |
| PubMed ID | 21387345 |
| PubMed Central ID | PMC3151548 |
