Number of the records: 1

Atlas of Protein Hydration

SYSNO ASEP	0452202
Document Type	L4 - Software
R&D Document Type	Software
Title	Atlas of Protein Hydration
Author(s)	Černý, Jiří (BTO-N)_{RID, ORCID} Biedermannová, Lada (BTO-N)_{RID, ORCID} Schneider, Bohdan (BTO-N)_{RID, ORCID}
Year of issue	2014
Int.Code	webatlas_hydratace
Technical parameters	website, html, css, javascript, JSmol applet
Economic parameters	typový projekt
Owner Name	Biotechnologický ústav AV ČR, v. v. i.
Registration Number of the result owner	86652036
Use by another entity	P - Využití výsledku jiným subjektem je v některých případech možné bez nabytí licence
License fee fee	N - Poskytovatel licence nepožaduje licenční poplatek
Internal identification code of the product assigned by its creator, Regulation no.,	57/2015
Language	eng - English
Country	CZ - Czech Republic
Keywords	protein hydration ; structural biology ; X-ray crystallography ; Interaction energy ; quantum chemistry
Subject RIV	BO - Biophysics
Subject RIV - cooperation	Biophysics
R&D Projects	GPP205/12/P729 GA ČR - Czech Science Foundation (CSF)
	ED1.1.00/02.0109 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
Institutional support	BTO-N - RVO:86652036
Annotation	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.
Workplace	Institute of Biotechnology
Contact	Monika Kopřivová, Monika.Koprivova@ibt.cas.cz, Tel.: 325 873 700
Year of Publishing	2016
Electronic address	http://www.dnatco.org/atlas

Number of the records: 1