Zobrazeno 1 - 10
of 199
pro vyhledávání: '"Alexander P Lyubartsev"'
Publikováno v:
PLoS ONE, Vol 14, Iss 4, p e0214673 (2019)
Lamellar and hexagonal lipid structures are of particular importance in the biological processes such as membrane fusion and budding. Atomistic simulations of formation of these phases and transitions between them are computationally prohibitive, hen
Externí odkaz:
https://doaj.org/article/c86681803e64493ea352a7363121c481
Publikováno v:
ACS Omega, Vol 9, Iss 34, Pp 36718-36731 (2024)
Externí odkaz:
https://doaj.org/article/ef0d4acd876a46afb0857b077627ba51
Publikováno v:
AIP Advances, Vol 14, Iss 11, Pp 115123-115123-14 (2024)
A polarizable force field has been developed for molecular dynamics simulations of titanium dioxide in an aqueous environment. The force field uses the standard functional form with an additional term accounting for polarizability, i.e., induction in
Externí odkaz:
https://doaj.org/article/97dede34e40c4455b8ba6af26f3edfe0
Publikováno v:
PLoS ONE, Vol 8, Iss 2, p e54228 (2013)
In the eukaryotic cell nucleus, DNA exists as chromatin, a compact but dynamic complex with histone proteins. The first level of DNA organization is the linear array of nucleosome core particles (NCPs). The NCP is a well-defined complex of 147 bp DNA
Externí odkaz:
https://doaj.org/article/196311a9762c4283905604cabb60f5e3
Autor:
Roja Rahmani, Alexander P. Lyubartsev
Publikováno v:
Nanomaterials, Vol 13, Iss 15, p 2239 (2023)
The understanding of interactions between nanomaterials and biological molecules is of primary importance for biomedical applications of nanomaterials, as well as for the evaluation of their possible toxic effects. Here, we carried out extensive mole
Externí odkaz:
https://doaj.org/article/58b4852a642d4b95b0ad86a372a154f4
Autor:
Paulo H. B. Brant Carvalho, Mikhail Ivanov, Ove Andersson, Thomas Loerting, Marion Bauer, Chris A. Tulk, Bianca Haberl, Luke L. Daemen, Jamie J. Molaison, Katrin Amann-Winkel, Alexander P. Lyubartsev, Craig L. Bull, Nicholas P. Funnell, Ulrich Häussermann
Publikováno v:
Physical Chemistry Chemical Physics
From crystalline tetrahydrofuran clathrate hydrate, THF-CH (THF·17H2O, cubic structure II), three distinct polyamorphs can be derived. First, THF-CH undergoes pressure-induced amorphization when pressurized to 1.3 GPa in the temperature range 77-140
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d06094b25c5357ac888f0ab2838cc8b9
https://doi.org/10.1039/d3cp00539a
https://doi.org/10.1039/d3cp00539a
Autor:
Fredrik Grote, Alexander P. Lyubartsev
Publikováno v:
Nanoscale. 14:16536-16547
An ab initio molecular dynamics simulation of a TiO2 nanoparticle fully immersed in water demonstrates the role of surface defects in water dissociation and elucidates water structure and dynamics at the surface.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d7139ca74f3625a797287cb0e1979cea
https://doi.org/10.1039/d2nr02354g
https://doi.org/10.1039/d2nr02354g
Publikováno v:
Physical Chemistry Chemical Physics.
Binary mixtures of ethanol and phospholipids DOPC and DOPE have been investigated in a composition range relevant for topical drug delivery applications. This was done using a combined computer simulation...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::65d21178113fbb8b202e4e073fe12b74
https://doi.org/10.1039/d3cp00425b
https://doi.org/10.1039/d3cp00425b
Publikováno v:
The Journal of Physical Chemistry. B
The Journal of Physical Chemistry B
The Journal of Physical Chemistry B
The use of carbon-based nanomaterials is tremendously increasing in various areas of technological, bioengineering, and biomedical applications. The functionality of carbon-based nanomaterials can be further broadened via chemical functionalization o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3ce238c72992a80168544da751d083e
http://europepmc.org/articles/PMC7871326
http://europepmc.org/articles/PMC7871326
Autor:
Fredrik Grote, Alexander P. Lyubartsev
Publikováno v:
The Journal of Physical Chemistry. B
The molecular mechanics force field Slipids developed in a series of works by Jämbeck and Lyubartsev (J. Phys. Chem. B2012, 116, 3164–3179; J. Chem. Theory Comput.2012, 8, 2938–2948) generally provides a good description of various lipid bilayer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c66ee8e6d9c182e08330d6c29c56f699
https://doi.org/10.1021/acs.jpcb.0c06386
https://doi.org/10.1021/acs.jpcb.0c06386