23 citations · 51 across the 5 of their papers we have counts for
6 papers
SpecTUS: Spectral Translator for Unknown Structures annotation from EI-MS spectra
Adam Hájek, Michal Starý, Elliott Price +3
Compound identification and structure annotation from mass spectra is a well-established task widely applied in drug detection, criminal forensics, small molecule biomarker discove…
Onedata4Sci: Life science data management solution based on Onedata
Tomáš Svoboda, Tomáš Raček, Josef Handl +9
Life-science experimental methods generate vast and ever-increasing volumes of data, which provide highly valuable research resources. However, management of these data is nontrivi…
Collective Variable for Metadynamics Derived from AlphaFold Output
Vojtěch Spiwok, Martin Kurečka, Aleš Křenek
AlphaFold is a neural-network-based tool for the prediction of 3D structures of protein. In CASP14, a blind structure prediction challenge, it performed significantly better than o…
Acceleration of Mean Square Distance Calculations with Floating Close Structure in Metadynamics Simulations
Jana Pazúriková, Jaroslav Oľha, Aleš Křenek +1
Molecular dynamics simulates the~movements of atoms. Due to its high cost, many methods have been developed to "push the~simulation forward". One of them, metadynamics, can hasten…
The EU DataGrid Workload Management System: towards the second major release
G. Avellino, S. Barale, S. Beco +26
In the first phase of the European DataGrid project, the 'workload management' package (WP1) implemented a working prototype, providing users with an environment allowing to define…
The first deployment of workload management services on the EU DataGrid Testbed: feedback on design and implementation
G. Avellino, S. Beco, B. Cantalupo +26
Application users have now been experiencing for about a year with the standardized resource brokering services provided by the 'workload management' package of the EU DataGrid pro…