Zobrazeno 1 - 10
of 42
pro vyhledávání: '"Adam, Hospital"'
Publikováno v:
PLoS Computational Biology, Vol 20, Iss 6, p e1012173 (2024)
Interactive Jupyter Notebooks in combination with Conda environments can be used to generate FAIR (Findable, Accessible, Interoperable and Reusable/Reproducible) biomolecular simulation workflows. The interactive programming code accompanied by docum
Externí odkaz:
https://doaj.org/article/3d06dcac195746eab6375d2b780d6aec
Publikováno v:
Frontiers in Molecular Biosciences, Vol 8 (2021)
3D Representation Sharing (3dRS) is a web-based tool designed to share biomolecular structure representations, including 4D ensembles derived from Molecular Dynamics (MD) trajectories. The server offers a team working in different locations a single
Externí odkaz:
https://doaj.org/article/6c3bca161b4a4256ac18b175bfa66105
Autor:
Christine Orengo, Sameer Velankar, Shoshana Wodak, Vincent Zoete, Alexandre M.J.J. Bonvin, Arne Elofsson, K. Anton Feenstra, Dietland L. Gerloff, Thomas Hamelryck, John M. Hancock, Manuela Helmer-Citterich, Adam Hospital, Modesto Orozco, Anastassis Perrakis, Matthias Rarey, Claudio Soares, Joel L. Sussman, Janet M. Thornton, Pierre Tuffery, Gabor Tusnady, Rikkert Wierenga, Tiina Salminen, Bohdan Schneider
Publikováno v:
F1000Research, Vol 9 (2020)
Structural bioinformatics provides the scientific methods and tools to analyse, archive, validate, and present the biomolecular structure data generated by the structural biology community. It also provides an important link with the genomics communi
Externí odkaz:
https://doaj.org/article/1660ea70c64c4317965e8da16a60148b
Autor:
Adam Hospital
BioExcel Building Blocks (BioBB)is a collection of interoperable building blocks built as portable wrappers on top of common biomolecular simulation tools (seeBioExcel webinar #48). The interoperable building blocks can be easily joined together asse
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b1541a7cee32527c65ace5d1ed57335
Autor:
Jorge Ejarque, Pau Andrio, Adam Hospital, Javier Conejero, Daniele Lezzi, Josep LL. Gelpi, Rosa M. Badia
Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis tools. Moreover, the need to execute the pipelines on
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a36f17c561d526efb97bc98456a62a7
http://arxiv.org/abs/2208.14130
http://arxiv.org/abs/2208.14130
Publikováno v:
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Dipòsit Digital de la UB
Universidad de Barcelona
Universitat Politècnica de Catalunya (UPC)
Dipòsit Digital de la UB
Universidad de Barcelona
We present BioExcel Building Blocks Workflows, a web-based graphical user interface (GUI) offering access to a collection of transversal pre-configured biomolecular simulation workflows assembled with the BioExcel Building Blocks library. Available w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f7dda3121e5b31c282eaebafeb0328c9
https://hdl.handle.net/2117/370057
https://hdl.handle.net/2117/370057
Autor:
Adam Hospital, Genís Bayarri, Stian Soiland- Reyes, Douglas Lowe, Josep Lluís Gelpí, Pau Andrio, Daniele Lezzi, Jorge Ejarque, Sarah Butcher, Ania Niewielska, Alberto Eusebi, Esther Sala, Aristarc Surinach, Martí Municoy, Rosa Maria Badia, Rodrigo Vargas, Alexandre Bonvin
This deliverable presents the final release of demonstration workflows for the BioExcel-2 project, including a wrap-up of all the work done for the BioBB library, its associated workflows, and a final analysis of the milestones achieved from the init
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92d5f4016c8cff24b7fe30a2d40d696d
One of the main goals of the BioExcel CoE is the design and development of biomolecular simulation workflows combining the BioExcel key applications (GROMACS, HADDOCK, PMX) to tackle exciting scientific projects. Over the last few years, particular f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::470f6a20f09985c75e18ecf86ff4429b
Autor:
Aristarc Suriñach, Adam Hospital, Yvonne Westermaier, Luis Jordà, Sergi Orozco-Ruiz, Daniel Beltrán, Francesco Colizzi, Pau Andrio, Robert Soliva, Martí Municoy, Josep Lluís Gelpí, Modesto Orozco
Mutations in the kinase domain of the Epidermal Growth Factor Receptor (EGFR) can be drivers of cancer and also trigger drug resistance in patients under chemotherapy treatment based on kinase inhibitors use. A priori knowledge of the impact of EGFR
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::175f285173519ec1f63ef57c4582451e
https://doi.org/10.1101/2022.04.25.489389
https://doi.org/10.1101/2022.04.25.489389
Autor:
Sanja Zivanovic, Francesco Colizzi, David Moreno, Adam Hospital, Robert Soliva, Modesto Orozco
Publikováno v:
Dipòsit Digital de la UB
Universidad de Barcelona
Journal of Chemical Theory and Computation
Universidad de Barcelona
Journal of Chemical Theory and Computation
By using a combination of classical Hamiltonian replica exchange with high-level quantum mechanical calculations on more than one hundred drug-like molecules, we explored here the energy cost associated with binding of drug-like molecules to target m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15e246ca447fa3b1470525ec643b970c
https://doi.org/10.1021/acs.jctc.0c00304
https://doi.org/10.1021/acs.jctc.0c00304