Dear MODELLERs: We would like to inform you about the release of a new version of the program TRITON (version 2). The program serves for modelling of protein mutants and estimation of their activities. The mutant proteins are constructed by the external program MODELLER using the modelling protocol specifically adjusted for this purpose (new in this version). Mutant activities are estimated from the calculation of reaction pathways using external programs MOPAC and DRIVER.

Extensive changes in the graphic interface were made in the version 2 assisting inexperienced users with preparation of calculations. Two wizards, one for construction of mutants and other for reaction mapping, were developed for this purpose. A number of new tools are provided for convenient analysis of results from the calculations, e.g. interactive graphs for animation of the reaction, extraction of charges or calculation of non-bonding interactions. In this version, all necessary external programs (MODELLER 6a, MOPAC 7.01 and DRIVER 1.0) are distributed together with TRITON in a single installation package. This package newly contains also manual, tutorials and example files.

The program is available free of charge via web: http://www.chemi.muni.cz/lbsd/triton.html

We hope TRITON 2.0 can become a valuable tool in your research projects, but also in education.

Jiri Damborsky on behalf of TRITON developers

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Dr. Jiri Damborsky National Centre for Biomolecular Research Masaryk University Kotlarska 2 611 37 Brno Czech Republic

e-mail: jiri@chemi.muni.cz phone: +420-5-41129 377 FAX: +420-5-41129 506 http://www.chemi.muni.cz/~jiri