Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Nuria Anguita‐Ortiz"'
Autor:
Gustavo Cárdenas, Jesús Lucia‐Tamudo, Henar Mateo‐delaFuente, Vito F. Palmisano, Nuria Anguita‐Ortiz, Lorena Ruano, Álvaro Pérez‐Barcia, Sergio Díaz‐Tendero, Marcos Mandado, Juan J. Nogueira
Publikováno v:
Journal of Computational Chemistry. 44:516-533
We present a toolkit that allows for the preparation of QM/MM input files from a conformational ensemble of molecular geometries. The package is currently compatible with trajectory and topology files in Amber, CHARMM, GROMACS and NAMD formats, and h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3d095e5671a198a3f03431b2f03c90e
https://doi.org/10.1002/jcc.27018
https://doi.org/10.1002/jcc.27018
Autor:
Jesús Lucia-Tamudo, Gustavo Cárdenas, Nuria Anguita-Ortiz, Sergio Díaz-Tendero, Juan J. Nogueira
Publikováno v:
Biblos-e Archivo. Repositorio Institucional de la UAM
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instname
The determination of the redox properties of nucleobases is of paramount importance to get insight into the charge-transfer processes in which they are involved, such as those occurring in DNA-inspired biosensors. Although many theoretical and experi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9367e30c634dc48e824d74f2ab65412a
https://doi.org/10.1021/acs.jcim.2c00234
https://doi.org/10.1021/acs.jcim.2c00234
Autor:
Gustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, Vito F. Palmisano, Nuria Anguita-Ortiz, Lorena Ruano, Álvaro Pérez-Barcia, Sergio Díaz-Tendero, Marcos Mandado, Juan Jose Nogueira
We present a toolkit that allows for the preparation of QM/MM input files from a conformational ensemble of molecular geometries. The toolkit can be used in command line, so that no programming experience is required, although it presents some featur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::939cfa398e4c5a39ef7bd9afc085bc67
https://doi.org/10.26434/chemrxiv-2022-cncp2
https://doi.org/10.26434/chemrxiv-2022-cncp2
Voltage gated ion channels are transmembrane proteins responsible for the generation and propagation of action potentials in excitable cells. They are key targets in receptor pharmacology, since the simple actions of opening and closing their pore wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0688bf7223437f0fac205048870682ab
https://doi.org/10.26434/chemrxiv-2022-q2603
https://doi.org/10.26434/chemrxiv-2022-q2603