Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Elena Breitmoser"'
Autor:
Ardita Shkurti, Ramon Goni, Pau Andrio, Elena Breitmoser, Iain Bethune, Modesto Orozco, Charles A. Laughton
Publikováno v:
SoftwareX, Vol 5, Iss , Pp 44-50 (2016)
The biomolecular simulation community is currently in need of novel and optimised software tools that can analyse and process, in reasonable timescales, the large generated amounts of molecular simulation data. In light of this, we have developed and
Externí odkaz:
https://doaj.org/article/20929ee567e54c2a96f600a073dedeab
Autor:
Elena Breitmoser, Modesto Orozco, Charles A. Laughton, Pau Andrio, Ardita Shkurti, Iain Bethune, Ramon Goni
Publikováno v:
SoftwareX
Shkurti, A, Goni, R, Andrio, P, Breitmoser, E, Bethune, I, Orozco, M & Laughton, C 2016, ' pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data ', SoftwareX . https://doi.org/10.1016/j.softx.2016.04.002
SoftwareX, Vol 5, Iss, Pp 44-50 (2016)
Shkurti, A, Goni, R, Andrio, P, Breitmoser, E, Bethune, I, Orozco, M & Laughton, C 2016, ' pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data ', SoftwareX . https://doi.org/10.1016/j.softx.2016.04.002
SoftwareX, Vol 5, Iss, Pp 44-50 (2016)
The biomolecular simulation community is currently in need of novel and optimised software tools that can analyse and process, in reasonable timescales, the large generated amounts of molecular simulation data. In light of this, we have developed and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::189f26e98f63d95600180c0a52824bd0
Autor:
Charles A. Laughton, Eugen Hruska, Vivekanandan Balasubramanian, Elena Breitmoser, Shantenu Jha, Cecilia Clementi, Ardita Shkurti, Iain Bethune
Publikováno v:
eScience
For many macromolecular systems the accurate sampling of the relevant regions on the potential energy surface cannot be obtained by a single, long Molecular Dynamics (MD) trajectory. New approaches are required to promote more efficient sampling. We
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18f7ac86aedc8671f5d160fa80acb41e
https://doi.org/10.1109/escience.2016.7870921
https://doi.org/10.1109/escience.2016.7870921