Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Florent Hédin"'
Publikováno v:
eLife, Vol 8 (2019)
We recently reported that molecular dynamics simulations for hemoglobin require a surprisingly large box size to stabilize the T(0) state relative to R(0), as observed in experiments (El Hage et al., 2018). Gapsys and de Groot have commented on this
Externí odkaz:
https://doaj.org/article/cf0ccba87d8f4b51a0db52174f9675af
Publikováno v:
eLife, Vol 7 (2018)
Recent molecular dynamics (MD) simulations of human hemoglobin (Hb) give results in disagreement with experiment. Although it is known that the unliganded (T[Formula: see text]) and liganded (R[Formula: see text]) tetramers are stable in solution, th
Externí odkaz:
https://doaj.org/article/de9a45aec69a4949894030cbef4d5507
Autor:
Léa El Khoury, Zhifeng Jing, Alberto Cuzzolin, Alessandro Deplano, Daniele Loco, Boris Sattarov, Florent Hédin, Sebastian Wendeborn, Chris Ho, Dina El Ahdab, Theo Jaffrelot Inizan, Mattia Sturlese, Alice Sosic, Martina Volpiana, Angela Lugato, Marco Barone, Barbara Gatto, Maria Ludovica Macchia, Massimo Bellanda, Roberto Battistutta, Cristiano Salata, Ivan Kondratov, Rustam Iminov, Andrii Khairulin, Yaroslav Mykhalonok, Anton Pochepko, Volodymyr Chashka-Ratushnyi, Iaroslava Kos, Stefano Moro, Matthieu Montes, Pengyu Ren, Jay W. Ponder, Louis Lagardère, Jean-Philip Piquemal, Davide Sabbadin
Publikováno v:
Chemical Science
Chemical Science, 2022, ⟨10.1039/D1SC05892D⟩
Chemical Science, 2022, ⟨10.1039/D1SC05892D⟩
We report a fast-track computationally-driven discovery of new SARS-CoV2 Main Protease (Mpro) inhibitors whose potency range from mM for initial non-covalent ligands to high nM for the final covalent compound (IC50=830 +/- 50 nM). The project extensi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a7fb3c770ad5b156560e839423dea37d
https://hal.science/hal-03361062
https://hal.science/hal-03361062
Autor:
Léa, El Khoury, Zhifeng, Jing, Alberto, Cuzzolin, Alessandro, Deplano, Daniele, Loco, Boris, Sattarov, Florent, Hédin, Sebastian, Wendeborn, Chris, Ho, Dina, El Ahdab, Theo, Jaffrelot Inizan, Mattia, Sturlese, Alice, Sosic, Martina, Volpiana, Angela, Lugato, Marco, Barone, Barbara, Gatto, Maria Ludovica, Macchia, Massimo, Bellanda, Roberto, Battistutta, Cristiano, Salata, Ivan, Kondratov, Rustam, Iminov, Andrii, Khairulin, Yaroslav, Mykhalonok, Anton, Pochepko, Volodymyr, Chashka-Ratushnyi, Iaroslava, Kos, Stefano, Moro, Matthieu, Montes, Pengyu, Ren, Jay W, Ponder, Louis, Lagardère, Jean-Philip, Piquemal, Davide, Sabbadin
Publikováno v:
Chemical science. 13(13)
We report a fast-track computationally driven discovery of new SARS-CoV-2 main protease (M
Publikováno v:
ENUMATH-European Numerical Mathematics and Advanced Applications Conference 2019
ENUMATH-European Numerical Mathematics and Advanced Applications Conference 2019, Sep 2019, Egmond aan Zee, Netherlands
Lecture Notes in Computational Science and Engineering ISBN: 9783030558734
ENUMATH
ENUMATH-European Numerical Mathematics and Advanced Applications Conference 2019, Sep 2019, Egmond aan Zee, Netherlands
Lecture Notes in Computational Science and Engineering ISBN: 9783030558734
ENUMATH
International audience; We are interested in solving flow in large trimensional Discrete Fracture Networks (DFN) with the hybrid high-order (HHO) method. The objectives of this paper are: (1) to demonstrate the benefit of using a high-order method fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d1058ae76f1a4ffdf304f2f22adb5c9
https://hal.inria.fr/hal-02315491v5/file/main-article.pdf
https://hal.inria.fr/hal-02315491v5/file/main-article.pdf
Publikováno v:
eLife
eLife, Vol 8 (2019)
eLife, Vol 8 (2019)
Recent molecular dynamics (MD) simulations of human hemoglobin (Hb) give results in disagreement with experiment. Although it is known that the unliganded (T[Formula: see text]) and liganded (R[Formula: see text]) tetramers are stable in solution, th
Publikováno v:
Journal of Chemical Information and Modeling. 56:1479-1489
The quality of atomistic simulations depends decisively on the accuracy of the underlying energy function (force field). Of particular importance for condensed-phase properties are nonbonded interactions, including the electrostatic and Lennard-Jones
Publikováno v:
eLife
eLife, Vol 7 (2018)
eLife, Vol 7 (2018)
Recent molecular dynamics (MD) simulations of human hemoglobin (Hb) give results in disagreement with experiment. Although it is known that the unliganded (T0) and liganded (R4) tetramers are stable in solution, the published MD simulations of T0unde