About the Database

is to develop approaches and software for integrating and supplementing data on reaction intermediates in enzymes and photoreceptor proteins. The end result of the project is the creation of a unique database of structures and properties of intermediates of chemical reactions of enzymatic catalysis and photochemical reactions in proteins based on the results of experimental studies and supercomputer modeling. To solve this problem, it is proposed to focus on the matching of electron densities available from X-ray diffraction experiments and, on the other hand, calculated by modern computational methods.

1. At the first stage of the project, to work out a methodology for the coordination of experimental and theoretical electron densities in active centers of proteins on the example of a number of enzymes and photoreceptor proteins previously studied by the project participants. This task mainly includes methodological issues detailed below in the methods and approaches.
2. Create an integrated database that combines theoretical and experimental data on electron density and three-dimensional structure with the possibility of its further expansion and replenishment, as well as comparison of data obtained by different methods.
3. To create an accessible WEB-service that allows replenishing the database with new experimental and calculated three-dimensional models and their electronic densities not only by the project participants, but also by other registered users.
4. Create an accessible WEB-service that allows calculating the electron density from the data of three-dimensional structure and comparing it with experimental maps of the electron density.

Version 1.13.29

The project goal