H-bonds v1.0

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F09%3A00010529" target="_blank" >RIV/61989592:15310/09:00010529 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

H-bonds v1.0

Popis výsledku v původním jazyce

The program H-bonds is a toolkit for rapid and fully automated analysis of hydrogen bonds contacts in molecular dynamic simulations. The core of H-bonds program is based on clustering of space to the cells with size of H-bond cutoff that significantly speed-up the analysis of H-bonds. Furthermore, the program takes advantage of implementation of TheoChem library. Beside the rapid and effective algorithm, the H-bonds program has advanced treatment of solvent molecules. It assumes all water molecules as one entity regardless to the residue number of specific water molecule. So the program reports the overall population of specific solute proton donor/acceptor with any water and in additional output reports the concrete residue numbers of water that wereparticipated this H-bond. The program was implemented in C++ by Pavel Banas at Department of Physical Chemistry, Palacky University Olomouc, Czech republic.

Název v anglickém jazyce

H-bonds v1.0

Popis výsledku anglicky

The program H-bonds is a toolkit for rapid and fully automated analysis of hydrogen bonds contacts in molecular dynamic simulations. The core of H-bonds program is based on clustering of space to the cells with size of H-bond cutoff that significantly speed-up the analysis of H-bonds. Furthermore, the program takes advantage of implementation of TheoChem library. Beside the rapid and effective algorithm, the H-bonds program has advanced treatment of solvent molecules. It assumes all water molecules as one entity regardless to the residue number of specific water molecule. So the program reports the overall population of specific solute proton donor/acceptor with any water and in additional output reports the concrete residue numbers of water that wereparticipated this H-bond. The program was implemented in C++ by Pavel Banas at Department of Physical Chemistry, Palacky University Olomouc, Czech republic.

Druh

R - Software

CEP obor

CE - Biochemie

OECD FORD obor

—

Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2009

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Interní identifikační kód produktu

1.0

Technické parametry

http://fch.upol.cz/vyzkum/hbonds.tar.gz

Ekonomické parametry

—

IČO vlastníka výsledku

61989592

Název vlastníka

Univerzita Palackého