H-bonds v1.0

Result code in 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>

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

H-bonds v1.0

Original language description

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.

Czech name

—

Czech description

—

Type

R - Software

CEP classification

CE - Biochemistry

OECD FORD branch

—

Project

—

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

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

Internal product ID

1.0

Technical parameters

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

Economical parameters

—

Owner IČO

61989592

Owner name

Univerzita Palackého