Zobrazeno 1 - 10
of 236
pro vyhledávání: '"Polarizable force fields"'
Publikováno v:
Journal of Ionic Liquids, Vol 4, Iss 1, Pp 100096- (2024)
The combustion of fossil fuels is an important source of air pollution due to the presence of sulfur-based compounds. In this regard, a reliable atomistic forcefield is required in order to provide insights on solute-solvent interactions, and in desi
Externí odkaz:
https://doaj.org/article/5172694ceca843dca5a65682335f7101
Autor:
Stefano Russo, Enrico Bodo
Publikováno v:
Molecules, Vol 29, Iss 7, p 1524 (2024)
One can foresee a very near future where ionic liquids will be used in applications such as biomolecular chemistry or medicine. The molecular details of their interaction with biological matter, however, are difficult to investigate due to the vast n
Externí odkaz:
https://doaj.org/article/0d23c643e3464ea08056bacbb4364f4b
Akademický článek
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Akademický článek
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Autor:
Salsbury, Alexa Marie
G-quadruplexes (GQs) are highly stable noncanonical nucleic acid structures that form in the DNA of human cells and play fundamental roles in maintaining genomic stability and regulating gene expression. These unique structures exert broad influence
Externí odkaz:
http://hdl.handle.net/10919/112646
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America, 2018 Aug 01. 115(32), E7495-E7501.
Externí odkaz:
https://www.jstor.org/stable/26530098
Autor:
Perla El Darazi, Léa El Khoury, Krystel El Hage, Richard G. Maroun, Zeina Hobaika, Jean-Philip Piquemal, Nohad Gresh
Publikováno v:
Frontiers in Chemistry, Vol 8 (2020)
The HIV-1 integrase (IN) is a major target for the design of novel anti-HIV inhibitors. Among these, three inhibitors which embody a halobenzene ring derivative (HR) in their structures are presently used in clinics. High-resolution X-ray crystallogr
Externí odkaz:
https://doaj.org/article/e387c926bd5a426e8d1f390f3ec0cd9a
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America, 2005 Aug . 102(33), 11611-11616.
Externí odkaz:
https://www.jstor.org/stable/3376318
Autor:
Lagardère, Louis, Maurin, Lise, Adjoua, Olivier, Hage, Krystel El, Monmarché, Pierre, Piquemal, Jean-Philip, Hénin, Jérôme
We introduce an efficient and robust method to compute alchemical free energy differences, resulting from the application of multiple walker Adaptive Biasing Force (ABF) in conjunction with strongly damped Langevin $\lambda$-dynamics. Unbiased alchem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62feb03ec0e2b72081cba62284a93db1
https://hal.science/hal-04162777
https://hal.science/hal-04162777
Autor:
D. Loco, J.-P. Piquemal
Publikováno v:
Photochemistry
Stefano Crespi; Stefano Protti. Photochemistry, 50, Royal Society of Chemistry, pp.382-398, 2022, 978-1-83916-768-3. ⟨10.1039/9781839167676-00386⟩
Photochemistry ISBN: 9781839165672
Stefano Crespi; Stefano Protti. Photochemistry, 50, Royal Society of Chemistry, pp.382-398, 2022, 978-1-83916-768-3. ⟨10.1039/9781839167676-00386⟩
Photochemistry ISBN: 9781839165672
International audience; Computational modelling approaches have been developed in the last decades to account for environment effects that can remarkably affect the spectroscopic features of organic dyes. With modern computing power, complex systems
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5656ec31b3a3615eee7b534488314eb6
https://hal.science/hal-03698342/document
https://hal.science/hal-03698342/document