Zobrazeno 1 - 10
of 101
pro vyhledávání: '"Estela Blaisten-Barojas"'
Publikováno v:
Frontiers in Nanotechnology, Vol 5 (2023)
Polymers exhibiting thermoresponsive behavior above a lower critical solution temperature (LCST) undergo a coil-to-globule phase transition that has many biomedical applications, including biosensing, the control of release devices, and gene or drug
Externí odkaz:
https://doaj.org/article/1c570c794ac944188acab17aee94e4e4
Publikováno v:
AIP Advances, Vol 10, Iss 8, Pp 085011-085011-10 (2020)
All-atom molecular dynamics is used to investigate the structural, energetic, and dynamical properties of polyacrylamide (PAM) oligomers of different lengths solvated in pure glycerol, a 90:10 glycerol–water mixture, and pure water. We predict that
Externí odkaz:
https://doaj.org/article/b4346b14c4f54bd88c1f722cfd85c21e
Publikováno v:
Engineering Reports, Vol 2, Iss 3, Pp n/a-n/a (2020)
Abstract It is well known that the mixing of two or more species in flows at low Reynolds numbers cannot be easily achieved since inertial effects are essentially absent and molecular diffusion is slow. To achieve mixing in Newtonian fluids under the
Externí odkaz:
https://doaj.org/article/c66e0bef262d443d8e545d4728bd2987
Autor:
Gideon K. Gogovi, Fahad Almsned, Nicole Bracci, Kylene Kehn-Hall, Amarda Shehu, Estela Blaisten-Barojas
Publikováno v:
Molecules, Vol 24, Iss 9, p 1768 (2019)
A tertiary structure governs, to a great extent, the biological activity of a protein in the living cell and is consequently a central focus of numerous studies aiming to shed light on cellular processes central to human health. Here, we aim to eluci
Externí odkaz:
https://doaj.org/article/27ace7b4be0545619efd2ee8b573c438
Publikováno v:
Chemical Science. 13:7021-7033
Machine learning techniques including neural networks are popular tools for chemical, physical and materials applications searching for viable alternative methods in the analysis of structure and energetics of systems ranging from crystals to biomole
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cf27a372f0814c2e0b8e067ee5f4e86
https://doi.org/10.1039/d2sc01216b
https://doi.org/10.1039/d2sc01216b
Autor:
James Andrews, Estela Blaisten-Barojas
Publikováno v:
The Journal of Physical Chemistry B. 126:1598-1608
The interface between solid poly(lactic acid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3118bc6592abcf0d8957df035550098
https://doi.org/10.1021/acs.jpcb.1c07490
https://doi.org/10.1021/acs.jpcb.1c07490
Publikováno v:
The Journal of Physical Chemistry B. 125:12892-12901
Extensive all-atom molecular dynamics studies of polyethylene glycol (PEG2000) when solvated and in the polymer bulk condensed phases were performed across a wide temperature range. We proposed two modified all-atom force field and observed the fate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8a9082599190ef6a109668a2ea1c10b
https://doi.org/10.1021/acs.jpcb.1c06397
https://doi.org/10.1021/acs.jpcb.1c06397
Autor:
Estela Blaisten-Barojas, James Andrews
Publikováno v:
Advances in Parallel & Distributed Processing, and Applications ISBN: 9783030699833
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for modeling, s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca6e8bd5310db996f62f5115bdc188d8
https://doi.org/10.1007/978-3-030-69984-0_75
https://doi.org/10.1007/978-3-030-69984-0_75
Publikováno v:
Advances in Parallel & Distributed Processing, and Applications ISBN: 9783030699833
Conductive polymers are organic conjugated polymer chains with semiconducting ability that display unique mechanical properties without being thermoformable. Here we present a novel coarse-grained force field for modeling the oxidized phase of polypy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e1bf3723526e21f9280eb6ff2e1389ae
https://doi.org/10.1007/978-3-030-69984-0_19
https://doi.org/10.1007/978-3-030-69984-0_19
Publikováno v:
Journal of Physics: Condensed Matter. 34:185701
A novel model potential is developed for simulating oxidised oligopyrroles in condensed phases. The force field is a coarse grained model that represents the pyrrole monomers as planar rigid bodies with fixed charge and dipole moment and the chlorine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dcd3de4873b13d7c7484c00d528a003b
https://doi.org/10.1088/1361-648x/ac303b
https://doi.org/10.1088/1361-648x/ac303b