Zobrazeno 1 - 10
of 59
pro vyhledávání: '"Luis A. Montero Cabrera"'
Autor:
Annia Galano Jiménez, Luis A. Montero Cabrera, Raúl Álvarez Idaboy, Addis Londaitsbehere Trujillo, José C. García Piñeiro
Publikováno v:
Revista Cubana de Investigaciones Biomédicas, Vol 21, Iss 1, Pp 54-59 (2002)
El desarrollo tecnológico de los medios de cómputo ha hecho posible que se estudien sistemas cada vez mayores y con mayor grado de exactitud. El método empleado es el llamado semiempírico con la parametrización PM3 implementado en el programa MO
Externí odkaz:
https://doaj.org/article/ffe855664f3946e0acfd109f1084994f
Autor:
Anthuan Ferino Pérez, Juan José Gamboa Carballo, Ulises Javier Jáuregui Haza, Sarra Gaspard, Joëlle Levalois-Grützmacher, Kenia Melchor Rodríguez, Luis Alberto Montero Cabrera, Ronald Ranguin, Yves Bercion, Melvin Arias, Vijay Kumar Rana
Publikováno v:
Anales de la Academia de Ciencias de Cuba, Vol 12, Iss 1 (2022)
Introducción. La modelación matemática de las interacciones contaminante-agentes descontaminantes es una herramienta de uso reciente para facilitar el manejo del recurso hídrico en el medio ambiente. El presente trabajo estudia la interacción en
Externí odkaz:
https://doaj.org/article/87e6e0f3161d4fdc9edd07e62e4fd997
Autor:
Meylin Bocalandro, Juan J. González Armesto, Luis A. Montero-Cabrera, Marco Martínez González
Publikováno v:
The Journal of Physical Chemistry A. 127:645-660
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d6ce99356758837ba4c21b14b9774444
https://doi.org/10.1021/acs.jpca.2c06472
https://doi.org/10.1021/acs.jpca.2c06472
Publikováno v:
Journal of Chemical Theory and Computation
Spectroscopic properties of molecules hold great importance for the description of the molecular response under the effect of UV/vis electromagnetic radiation. Computationally expensive ab initio (e.g., MultiConfigurational SCF, Coupled Cluster) or T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fd04003d7ac8fdc7982a62a9c4c291e
http://hdl.handle.net/10810/60939
http://hdl.handle.net/10810/60939
Publikováno v:
Molecular Physics. 121
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b6d4d0b0cb00cfbb59ed6b9c7356600
https://doi.org/10.1080/00268976.2022.2151945
https://doi.org/10.1080/00268976.2022.2151945
Autor:
Meylin Bocalandro, Juan J. González Armesto, Luis A. Montero-Cabrera, Marco Martínez González
The 1,3 dipolar cycloaddition reactions of münchnones and alkenes provide an expedite synthetic way to substituted pyrroles, an exceedingly important structural motif in the pharmaceutical and material science fields of research. The factors governi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::877ce202869385055d76b9ea9beca7c8
https://doi.org/10.26434/chemrxiv-2022-cpjsj
https://doi.org/10.26434/chemrxiv-2022-cpjsj
Autor:
De La Nuez Veulens Ania, Rolando Eduardo Rodriguez Fernandez, Fabrice Leclerc, Yoanna María Álvarez Ginarte, Luis Alberto Montero Cabrera
Publikováno v:
Journal of Molecular Modeling. 28
We have developed two ligand and receptor-based computational approaches to study the physicochemical properties relevant to the biological activity of vasopressin V2 receptor (V2R) antagonist and eventually to predict the expected binding mode to V2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::959704817dca80b63c49ef4dfe409075
https://doi.org/10.1007/s00894-021-05022-6
https://doi.org/10.1007/s00894-021-05022-6
Autor:
Ania, de la Nuez Veulens, Yoanna M Álvarez, Ginarte, Rolando E Rodríguez, Fernandez, Fabrice, Leclerc, Luis A Montero, Cabrera
Publikováno v:
Journal of molecular modelingReferences. 28(2)
We have developed two ligand- and receptor-based computational approaches to study the physicochemical properties relevant to the biological activity of vasopressin V2 receptor (V2R) antagonist and eventually to predict the expected binding mode to V
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::6cf4390c860a33679d82b70f8fece8ed
https://pubmed.ncbi.nlm.nih.gov/34997307
https://pubmed.ncbi.nlm.nih.gov/34997307
Autor:
Luis A. Montero-Cabrera, Julio Caballero, Alejandro Rodríguez-Serradet, Erix W. Hernández-Rodríguez, Roy González-Alemán, David Hernández-Castillo
Publikováno v:
Journal of Chemical Information and Modeling. 60:444-448
The growing computational capacity allows the investigation of large biomolecular systems by increasingly extensive molecular dynamics simulations. The resulting huge trajectories demand efficient partition methods to discern relevant structural diss
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98ed1e422cbeddd8e1d0cf139759a6b2
https://doi.org/10.1021/acs.jcim.9b00828
https://doi.org/10.1021/acs.jcim.9b00828
Publikováno v:
Journal of Chemical Information and Modeling. 60:467-472
Clustering Molecular Dynamics trajectories is a common analysis that allows grouping together similar conformations. Several algorithms have been designed and optimized to perform this routine task, and among them, Quality Threshold stands as a very
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af1355fc2b3918fe79f681750e81003e
https://doi.org/10.1021/acs.jcim.9b00558
https://doi.org/10.1021/acs.jcim.9b00558