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pro vyhledávání: '"Dinàmica molecular"'
Akademický článek
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Autor:
Nil Casajuana-Martin, Gemma Navarro, Angel Gonzalez, Claudia Llinas del Torrent, Marc Gómez-Autet, Aleix Quintana García, Rafael Franco, Leonardo Pardo
Publikováno v:
Journal of Chemical Information and Modeling. 62:5771-5779
Molecular dynamic (MD) simulations have become a common tool to study the pathway of ligand entry to the orthosteric binding site of G protein-coupled receptors. Here, we have combined MD simulations and site-directed mutagenesis to study the binding
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::309d3d7ed8f319a71e928a1721d46b1c
https://doi.org/10.1021/acs.jcim.2c00865
https://doi.org/10.1021/acs.jcim.2c00865
Autor:
Carrera Acosta, Marcos
Treballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2023, Tutora: Ilaria Mannelli
Research on how cells interact with different entities is a main topic in multiple fields of the scientific community, chemis
Research on how cells interact with different entities is a main topic in multiple fields of the scientific community, chemis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______963::3107a11c828d4610cc81cfc7b1371085
http://hdl.handle.net/2445/200673
http://hdl.handle.net/2445/200673
Publikováno v:
The Journal of Chemical Physics. 158
The pathways and timescales of vibrational energy flow in nitromethane are investigated in both gas and condensed phases using classical molecular mechanics, with a particular focus on relaxation in liquid water. We monitor the flow of excess energy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::118ddd26e7ab31e57cae5ff18f27a3ad
https://doi.org/10.1063/5.0147459
https://doi.org/10.1063/5.0147459
Autor:
Privat Contreras, Cristian
[eng] Intrinsically disordered proteins (IDPs) landed on the molecular biology framework at the turn of the 20th century to challenge the established protein function- structure paradigm. Due to their inherent flexibility and disorder-to-order transi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______963::605ebae0a4541e6b5bb41cf9e5004fb1
http://hdl.handle.net/10803/688152
http://hdl.handle.net/10803/688152
Autor:
Maria Nuria Peralta-Moreno, Vanessa Anton-Muñoz, David Ortega-Alarcon, Ana Jimenez-Alesanco, Sonia Vega, Olga Abian, Adrian Velazquez-Campoy, Timothy M. Thomson, José Manuel Granadino-Roldán, Claudia Machicado, Jaime Rubio-Martinez
Publikováno v:
Pharmaceuticals; Volume 16; Issue 4; Pages: 585
Over 750 million cases of COVID-19, caused by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), have been reported since the onset of the global outbreak. The need for effective treatments has spurred intensive research for therapeuti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa0c48d7997e5b01cf1169144c1829f1
http://hdl.handle.net/2445/199323
http://hdl.handle.net/2445/199323
Autor:
Jordi Marti, ZHEYAO HU
Publikováno v:
International Journal of Molecular Sciences
Volume 23
Issue 22
Pages: 13865
Volume 23
Issue 22
Pages: 13865
KRAS-G12D mutations are the one of most frequent oncogenic drivers in human cancers. Unfortunately, no therapeutic agent directly targeting KRAS-G12D has been clinically approved yet, with such mutated species remaining undrugged. Notably, cofactor M
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9df110f965e62535c6aa177862bd8de6
Innovative insulin delivery systems contemplate combining multi-pharmacokinetic profiles for glycemic control. Two device configurations have been designed for the controlled release of insulin using the same chemical compounds. The first insulin del
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7f9376155d9add880f95032a2ddcf52
https://hdl.handle.net/2117/387908
https://hdl.handle.net/2117/387908
G-Protein Coupled Receptors (GPCRs) are a big family of eukaryotic cell transmembrane proteins, responsible for numerous biological processes. From a practical viewpoint around 34\% of the drugs approved by the US Food and Drug Administration target
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f3d2435ff5976cf06c9d9348dd28cb8
https://doi.org/10.3233/faia220339
https://doi.org/10.3233/faia220339
Autor:
Lorién López-Villellas, Carl Christian Kjelgaard Mikkelsen, Juan José Galano-Frutos, Santiago Marco-Sola, Jesús Alastruey-Benedé, Pablo Ibáñez, Miquel Moretó, Javier Sancho, Pablo García-Risueño
Publikováno v:
Computer Physics Communications. 288:108742
In molecular dynamics simulations we can often increase the time step by imposing constraints on bond lengths and bond angles. This allows us to extend the length of the time interval and therefore the range of physical phenomena that we can afford t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01e69cf822f10af76e01ab391c495364
https://doi.org/10.1016/j.cpc.2023.108742
https://doi.org/10.1016/j.cpc.2023.108742