Zobrazeno 1 - 10
of 198
pro vyhledávání: '"Alexander P. Lyubartsev"'
Publikováno v:
ACS Omega, Vol 9, Iss 34, Pp 36718-36731 (2024)
Externí odkaz:
https://doaj.org/article/ef0d4acd876a46afb0857b077627ba51
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:
Tiedong Sun, Vishal Minhas, Nikolay Korolev, Alexander Mirzoev, Alexander P. Lyubartsev, Lars Nordenskiöld
Publikováno v:
Frontiers in Molecular Biosciences, Vol 8 (2021)
Recent advances in methodology enable effective coarse-grained modeling of deoxyribonucleic acid (DNA) based on underlying atomistic force field simulations. The so-called bottom-up coarse-graining practice separates fast and slow dynamic processes i
Externí odkaz:
https://doaj.org/article/836203233b1c4b439c37f67214f14421
Autor:
Paulo H. B. Brant Carvalho, Amber Mace, Inna Martha Nangoi, Alexandre A. Leitão, Chris A. Tulk, Jamie J. Molaison, Ove Andersson, Alexander P. Lyubartsev, Ulrich Häussermann
Publikováno v:
Crystals, Vol 12, Iss 1, p 9 (2021)
The high pressure structural behavior of H2 and Ne clathrate hydrates with approximate composition H2/Ne·~4H2O and featuring cubic structure II (CS-II) was investigated by neutron powder diffraction using the deuterated analogues at ~95 K. CS-II hyd
Externí odkaz:
https://doaj.org/article/5d07f04a826c4a8988ce2a10171c8112
Publikováno v:
ACS Omega, Vol 2, Iss 2, Pp 386-396 (2017)
Externí odkaz:
https://doaj.org/article/227eef7f4b354b6dbf45388ff072b82e
Publikováno v:
Polymers, Vol 6, Iss 6, Pp 1655-1675 (2014)
Computer modeling of very large biomolecular systems, such as long DNA polyelectrolytes or protein-DNA complex-like chromatin cannot reach all-atom resolution in a foreseeable future and this necessitates the development of coarse-grained (CG) approx
Externí odkaz:
https://doaj.org/article/cd081128d669483a9e6bf879c60bf9c9
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
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.
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...
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