Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Natalia Rojas-Valencia"'
Publikováno v:
Molecules, Vol 27, Iss 6, p 1937 (2022)
High level DLPNO–CCSD(T) electronic structure calculations with extended basis sets over B3LYP–D3 optimized geometries indicate that the three methyl groups in caffeine overcome steric hindrance to adopt uncommon conformations, each one placing a
Externí odkaz:
https://doaj.org/article/560b6abb78314efca9eada6b6c4fee8b
Publikováno v:
Molecules, Vol 27, Iss 2, p 442 (2022)
We unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in diluted aqueous solutions. In particular, we exploit a fully polarizable quantum mechanics/molecular mechanics (QM/MM) methodology based on fluctuating charges coupl
Externí odkaz:
https://doaj.org/article/4918d1fabff34d669de6e46bf69d0878
Autor:
Natalia Rojas-Valencia, Sara Gómez, Tommaso Giovannini, Chiara Cappelli, Albeiro Restrepo, Francisco Núñez−Zarur
Publikováno v:
The Journal of Physical Chemistry B. 127:2146-2155
UV-vis spectra of anionic ibuprofen and naproxen in a model lipid bilayer of the cell membrane are investigated using computational techniques in combination with a comparative analysis of drug spectra in purely aqueous environments. The simulations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::508b5ff4583faba66832a3bbba14e93b
https://doi.org/10.1021/acs.jpcb.2c08332
https://doi.org/10.1021/acs.jpcb.2c08332
Autor:
Alejandro Arias, Sara Gómez, Natalia Rojas-Valencia, Francisco Núñez-Zarur, Chiara Cappelli, Juliana A. Murillo-López, Albeiro Restrepo
Publikováno v:
RSC Advances. 12:28804-28817
A series of prebiotic chemical reactions yielding the precursor building blocks of amino acids, proteins and carbohydrates, starting solely from HCN and water is studied here.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::41d03e035e62c4c8bdf0cc403b96ee2f
https://doi.org/10.1039/d2ra06000k
https://doi.org/10.1039/d2ra06000k
Publikováno v:
ChemBioChem. 23
The zika virus (ZIKV), transmitted to humans from the bites of Aedes Aegypti and Aedes Albopictus mosquitoes produces Zika fever and neurodegenerative disorders that despite affecting millions of people, most recently in Africa and the Americas, has
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d1cc23f9a85526c39452b633db444aa
https://doi.org/10.1002/cbic.202200351
https://doi.org/10.1002/cbic.202200351
Publikováno v:
Physical Chemistry Chemical Physics. 22:13049-13061
Global and local descriptors of the properties of intermolecular bonding, formally derived from independent methodologies (QTAIM, NCI, NBO, density differences) afford a highly complex picture of the bonding interactions responsible for microsolvatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c35b82cb14fae4d135257d4c12b914b0
https://doi.org/10.1039/d0cp00428f
https://doi.org/10.1039/d0cp00428f
Publikováno v:
The Journal of Chemical Physics. 158:084109
The critical and vanishing points of the reaction force F( ξ) = − dV( ξ)/ dξ yield five important coordinates ( ξR, [Formula: see text], ξTS, [Formula: see text], ξP) along the intrinsic reaction coordinate (IRC) for a given concerted reactio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a7446eb68eec842ef7077bfd57aa5e75
https://doi.org/10.1063/5.0133487
https://doi.org/10.1063/5.0133487
Publikováno v:
ChemBioChem. 23
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::889377324958175422ea5e31fe21db88
https://doi.org/10.1002/cbic.202100585
https://doi.org/10.1002/cbic.202100585
Publikováno v:
Chembiochem
ChemBioChem
ChemBioChem
Specific S477N, N501Y, K417N, K417T, E484K mutations in the receptor binding domain (RBD) of the spike protein in the wild type SARS‐COV‐2 virus have resulted, among others, in the following variants: B.1.160 (20A or EU2, first reported in contin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2353fae076722b3a63f8ec7f2d01cc45
https://hdl.handle.net/11384/107444
https://hdl.handle.net/11384/107444
Autor:
Albeiro Restrepo, Chiara Cappelli, Natalia Rojas-Valencia, Sara Gómez, Franco Egidi, Santiago A. Gómez
Publikováno v:
Chembiochem
ChemBioChem
ChemBioChem
The magnified infectious power of the SARS-CoV-2 virus compared to its precursor SARS-CoV is intimately linked to an enhanced ability in the mutated virus to find available hydrogen-bond sites in the host cells. This characteristic is acquired during
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5011a756472a69a0c84185a37d7c9e75
http://europepmc.org/articles/PMC7537057
http://europepmc.org/articles/PMC7537057