Zobrazeno 1 - 10
of 53
pro vyhledávání: '"Juan J. Nogueira"'
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, Juan J. Nogueira
Publikováno v:
Molecules, Vol 25, Iss 24, p 5927 (2020)
The design of more efficient photosensitizers is a matter of great importance in the field of cancer treatment by means of photodynamic therapy. One of the main processes involved in the activation of apoptosis in cancer cells is the oxidative stress
Externí odkaz:
https://doaj.org/article/1ff1a32cbb614884999931075eec4e1c
Publikováno v:
Molecules, Vol 23, Iss 11, p 2932 (2018)
The absorption properties of Temoporfin, a second-generation photosensitizer employed in photodynamic therapy, are calculated with an electrostatic-embedding quantum mechanics/molecular mechanics (QM/MM) scheme in methanol. The suitability of several
Externí odkaz:
https://doaj.org/article/4c2fa82dec8e4668a694ea21669df54b
Publikováno v:
Molecules, Vol 22, Iss 1, p 49 (2016)
In this contribution, we give a perspective on the main challenges in performing theoretical simulations of photoinduced phenomena within DNA and its molecular building blocks. We distinguish the different tasks that should be involved in the simulat
Externí odkaz:
https://doaj.org/article/29949107b71c4aaea1d89d4be2deaa18
Publikováno v:
The Journal of Physical Chemistry B. 127:1513-1525
In this work, we present a full computational protocol to successfully obtain the one-electron reduction potential of nanobiosensors based on a self-assembled monolayer of DNA nucleobases linked to a gold substrate. The model is able to account for c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74b64e715c1cef93665ee3f8cfdc0328
https://doi.org/10.1021/acs.jpcb.2c07225
https://doi.org/10.1021/acs.jpcb.2c07225
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 design of novel chromophores showing specific photophysical traits is nowadays crucial for the development of new dyes and optical devices. Azobenzene derivatives comprise the largest fraction of the industrial dyes and remain one of the main fun
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::386261d9a62a7ae88da6f9391860199c
https://doi.org/10.26434/chemrxiv-2023-2c6bb
https://doi.org/10.26434/chemrxiv-2023-2c6bb
The use of DNA strands as nanowires or electrochemical biosensors requires a deep understanding of charge transfer processes along the strand, as well as of the redox properties. These properties are computationally assessed in detail throughout this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1a2ffe6336b8e667fdf79a125e7a7c15
https://doi.org/10.26434/chemrxiv-2023-l1n1p
https://doi.org/10.26434/chemrxiv-2023-l1n1p
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