Number of the records: 1
Atlas of Protein Hydration
- 1.0452202 - BTÚ 2016 RIV CZ eng L4 - Software
Černý, Jiří - Biedermannová, Lada - Schneider, Bohdan
Atlas of Protein Hydration.
Internal code: webatlas_hydratace ; 2014
Technical parameters: website, html, css, javascript, JSmol applet
Economic parameters: typový projekt
R&D Projects: GA ČR(CZ) GPP205/12/P729; GA MŠMT(CZ) ED1.1.00/02.0109
Institutional support: RVO:86652036
Keywords : protein hydration * structural biology * X-ray crystallography * Interaction energy * quantum chemistry
Subject RIV: BO - Biophysics
http://www.dnatco.org/atlas
The website provides information on the hydration of amino acid residues in different conformational states in X-ray crystal structures and their visualization in a Jmol applet. The positions and probabilities of the hydration sites were derived from the analysis of of a non-redundant set of 2818 high resolution protein crystal structures from the Protein Data Bank, as described in Biedermannova et al, Acta Cryst. D 2015. For each hydration site the interaction energy was also calculated at the level of DFT-D (RI-TPSS/TZVP augmented with empirical dispersion term) with the solvation effects described using COSMO.
Permanent Link: http://hdl.handle.net/11104/0253227
Number of the records: 1