Zobrazeno 1 - 10
of 118
pro vyhledávání: '"Aurélien, de la Lande"'
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 26, Iss , Pp 11-21 (2024)
Flavin-binding cryptochromes are blue-light sensitive photoreceptors that have been implicated with magnetoreception in some species. The photocycle involves an intra-protein photo-reduction of the flavin cofactor, generating a magnetosensitive radic
Externí odkaz:
https://doaj.org/article/87774dc728c141db8768d3ca0847c22d
Publikováno v:
Frontiers in Chemistry, Vol 9 (2021)
NOX5 is a member of the NADPH oxidase family which is dedicated to the production of reactive oxygen species. The molecular mechanisms governing transmembrane electron transfer (ET) that permits to shuttle electrons over the biological membrane have
Externí odkaz:
https://doaj.org/article/417f7f6dcf814cc5b7fbbdca620e392a
Publikováno v:
Journal of Computational Chemistry. 43:1464-1473
Considering as test case a family of organic rod like push-pull molecules, we derived and applied density based index enabling the description and diagnostic of the electronic density evolution in real time-time dependent density functional theory (R
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f08b1cd5f9277d93dde5ddf88c11314a
https://doi.org/10.1002/jcc.26932
https://doi.org/10.1002/jcc.26932
Autor:
Jean Deviers, Fabien Cailliez, Bernardo Zúñiga Gutiérrez, Daniel R. Kattnig, Aurélien de la Lande
Publikováno v:
Physical Chemistry Chemical Physics. 24:16784-16798
We explore the sources of variations of hyperfine coupling constant for flavin radicals in avian cryptochromes.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f4b98ec85488f0f867f102f18d846e05
https://doi.org/10.1039/d1cp05804e
https://doi.org/10.1039/d1cp05804e
Autor:
Jan Řezáč, Aurélien de la Lande
Charge transfer is one of the mechanisms involved in non-covalent interactions. In molecular dimers, its contribution to pairwise interaction energies has been studied extensively using a variety of interaction energy decomposition schemes. In polar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26b750a5e2539fa85b4df416fd679879
https://doi.org/10.26434/chemrxiv-2023-lh8vr
https://doi.org/10.26434/chemrxiv-2023-lh8vr
Autor:
Dennis R. Salahub, Sergei Yu. Noskov, Bogdan Lev, Rui Zhang, Van Ngo, Annick Goursot, Patrizia Calaminici, Andreas M. Köster, Aurelio Alvarez-Ibarra, Daniel Mejía-Rodríguez, Jan Řezáč, Fabien Cailliez, Aurélien de la Lande
Publikováno v:
Molecules, Vol 20, Iss 3, Pp 4780-4812 (2015)
The density functional code deMon2k employs a fitted density throughout (Auxiliary Density Functional Theory), which offers a great speed advantage without sacrificing necessary accuracy. Powerful Quantum Mechanical/Molecular Mechanical (QM/MM) appro
Externí odkaz:
https://doaj.org/article/1d53c5b6ce0d467f975353ca8918df0b
Publikováno v:
Journal of chemical information and modeling. 62(20)
The novel coronavirus SARS-CoV-2 is the causative agent of the COVID-19 outbreak that is affecting the entire planet. As the pandemic is still spreading worldwide, with multiple mutations of the virus, it is of interest and of help to employ computat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c01841e3996b3a2f03674f7892ab9fd8
https://pubmed.ncbi.nlm.nih.gov/36219674
https://pubmed.ncbi.nlm.nih.gov/36219674
Autor:
Aurélien de la Lande, Aurelio Alvarez-Ibarra, Karim Hasnaoui, Fabien Cailliez, Xiaojing Wu, Tzonka Mineva, Jérôme Cuny, Patrizia Calaminici, Luis López-Sosa, Gerald Geudtner, Isabelle Navizet, Cristina Garcia Iriepa, Dennis R. Salahub, Andreas M. Köster
Publikováno v:
Molecules, Vol 24, Iss 9, p 1653 (2019)
deMon2k is a readily available program specialized in Density Functional Theory (DFT) simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review of the capabilities of the program for molecular simulations involv
Externí odkaz:
https://doaj.org/article/19533e8d49134635b184ea2901a19bf2
Publikováno v:
The Journal of chemical physics. 156(2)
The avian compass and many other of nature's magnetoreceptive traits are widely ascribed to the protein cryptochrome. There, magnetosensitivity is thought to emerge as the spin dynamics of radicals in the applied magnetic field enters in competition
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0b04fcd45d87f8dfd8213c349fe4fdf
https://pubmed.ncbi.nlm.nih.gov/35032990
https://pubmed.ncbi.nlm.nih.gov/35032990
Publikováno v:
Journal of Molecular Liquids
Journal of Molecular Liquids, Elsevier, 2021, 344, pp.117961. ⟨10.1016/j.molliq.2021.117961⟩
Journal of Molecular Liquids, Elsevier, 2021, 344, pp.117961. ⟨10.1016/j.molliq.2021.117961⟩
In the present study, we have employed a high-level density functional theory (DFT) model to investigate both implicit and explicit effects of solvation (i.e., the bulk solvation effect as well as microhydration) in addition to the effect of distal H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e56e907906ddb2258ae98596e47fa9d
https://hal.archives-ouvertes.fr/hal-03456020
https://hal.archives-ouvertes.fr/hal-03456020