Zobrazeno 1 - 10
of 233
pro vyhledávání: '"Marcos Mandado"'
Publikováno v:
Chemosensors, Vol 11, Iss 5, p 266 (2023)
The ability of 2D hybrid structures formed by boron, nitrogen and carbon atoms (h-BNCs) to act as potential substrates for the surface-enhanced Raman spectroscopy (SERS) detection of dioxin-like pollutants is theoretically analyzed. The strong confin
Externí odkaz:
https://doaj.org/article/601bb01ab9f045dabeda36531fe0e8d6
Publikováno v:
Membranes, Vol 13, Iss 1, p 28 (2022)
The permeation of dioxin-like pollutants, namely, chlorinated dibenzodioxins and dibenzofurans, through lipid membranes has been simulated using classic molecular dynamics (CMD) combined with the umbrella sampling approach. The most toxic forms of ch
Externí odkaz:
https://doaj.org/article/50602404ad6e45348ebd2b2fb5339183
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
The computational study of drug/protein interactions is fundamental to understand the mode of action of drugs and design new ones. In this study, we have developed a python code aimed at characterizing the nature of drug/amino acids interactions in a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b84d18efcc97154f42109ab47b564a95
https://hdl.handle.net/10486/707534
https://hdl.handle.net/10486/707534
The ability of 2D hybrid structures formed by boron, nitrogen and carbon atoms (h-BNCs) as potential substrates for surface enhanced Raman spectroscopy (SERS) detection of dioxin-like pollutants is theoretically analyzed. The strong confinement and h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90e5ead756a8153fda4432e1095e95ff
https://doi.org/10.20944/preprints202304.0044.v1
https://doi.org/10.20944/preprints202304.0044.v1
Publikováno v:
Membranes; Volume 13; Issue 1; Pages: 28
The permeation of dioxin-like pollutants, namely, chlorinated dibenzodioxins and dibenzofurans, through lipid membranes has been simulated using classic molecular dynamics (CMD) combined with the umbrella sampling approach. The most toxic forms of ch
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26f88863621114cd77b0e25d0deaab10
Herein, an Energy Decomposition Analysis (EDA) scheme extended to the framework of QM/MM calculations in the context of electrostatic and polarisable embeddings (QM/MM-EDA) is applied to assess the effect of the QM region size on the convergence of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e10f4bbad4a89707100d5ecd1e9715b
https://doi.org/10.26434/chemrxiv-2022-8686w
https://doi.org/10.26434/chemrxiv-2022-8686w
Publikováno v:
Journal of Chemical Information and Modeling. 61:4455-4461
Financiado para publicación en acceso aberto: Universidade de Vigo/CISUG Herein, it is shown how anion recognition in highly polar solvents by neutral metal-free receptors is feasible when multiple hydrogen bonding and anion−π interactions are su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a701d05a7828b49c55532c11015c4037
https://doi.org/10.1021/acs.jcim.1c00595
https://doi.org/10.1021/acs.jcim.1c00595
Publikováno v:
Sensors, Vol 19, Iss 8, p 1896 (2019)
In this work, the electronic and optical properties of hybrid boron-nitrogen-carbon structures (h-BNCs) with embedded graphene nanodisks are investigated. Their molecular affinity is explored using pyridine as model system and comparing the results w
Externí odkaz:
https://doaj.org/article/2e3e9e7d3ad146e9892013ad409448e7
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