Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Volker Lesch"'
Autor:
Djurre H. de Jong, Andreas Rühling, Hans-Joachim Galla, Frank Glorius, Stephanie Wulff, Andreas Heuer, Karina Shimizu, Da Wang, Volker Lesch
Publikováno v:
Langmuir. 32:12579-12592
4,5-Dialkylated imidazolium lipid salts are a new class of lipid analogues showing distinct biological activities. The potential effects of the imidazolium lipids on artificial lipid membranes and the corresponding membrane interactions was analyzed.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c312770a258e5e6f549c982a954b61b7
https://doi.org/10.1021/acs.langmuir.6b02496
https://doi.org/10.1021/acs.langmuir.6b02496
Publikováno v:
ChemPhysChem. 17:387-394
The solvation and the dynamic properties of apolar model solutes in alkyl imidazolium-based ionic liquids (IL) are studied by using all-atom molecular dynamics simulations. In regards to specific IL effects, we focused on the often used 1-ethyl-3-met
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::17185bb6eee8420a413f514108f5db93
https://doi.org/10.1002/cphc.201501021
https://doi.org/10.1002/cphc.201501021
Publikováno v:
Physical chemistry chemical physics : PCCP. 19(31)
Low concentrated aqueous ionic liquids (ILs) and their influence on protein structures have attracted a lot of interest over the last few years. This can be mostly attributed to the fact that aqueous ILs, depending on the ion species involved, can be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f212e15eb7fe8e5b1d2c903751d7f970
https://pubmed.ncbi.nlm.nih.gov/28737791
https://pubmed.ncbi.nlm.nih.gov/28737791
Autor:
Alain Dequidt, Carlos E. S. Bernardes, Veronika Zeindlhofer, Diddo Diddens, Benjamin Golub, Marcello Sega, Volker Lesch, Christian Schröder
Publikováno v:
Journal of Computational Chemistry
Journal of Computational Chemistry, Wiley, 2017, 38 (9), pp.629-638. ⟨10.1002/jcc.24708⟩
Journal of Computational Chemistry, 2017, 38 (9), pp.629-638. ⟨10.1002/jcc.24708⟩
Journal of Computational Chemistry, Wiley, 2017, 38 (9), pp.629-638. ⟨10.1002/jcc.24708⟩
Journal of Computational Chemistry, 2017, 38 (9), pp.629-638. ⟨10.1002/jcc.24708⟩
The force field conversion from one MD program to another one is exhausting and error-prone. Although single conversion tools from one MD program to another exist not every combination and both directions of conversion are available for the favorite
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1dbd61c5061a171b35aea7bf1ad7acfd
https://hal.archives-ouvertes.fr/hal-01647926
https://hal.archives-ouvertes.fr/hal-01647926
Autor:
Oscar Cabeza, Luis J. Gallego, Diddo Diddens, Volker Lesch, José M. Otero-Mato, Jens Smiatek, Luis M. Varela, Hadrián Montes-Campos
Publikováno v:
Journal of Molecular Liquids. 292:111273
Solvation in mixtures of 1-ethyl-3-methylimidazolium acetate ionic liquid with water in a molar concentration of 5% is studied by means of atomistic molecular dynamics (MD) simulations. We employed a spherical coarse-grained parameterization to descr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bdd20e44ba8c2ffbd0b83f2c40a23516
https://doi.org/10.1016/j.molliq.2019.111273
https://doi.org/10.1016/j.molliq.2019.111273
Publikováno v:
Physical chemistry, chemical physics 18(41), 28403-28408 (2016). doi:10.1039/C6CP04217A
The influence of urea on the conducting salt lithium bis-(trifluoromethanesulfonyl)-imide (LiTFSI) in terms of lithium ion coordination numbers and lithium ion transport properties is studied via atomistic molecular dynamics simulations. Our results
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a6d7f3b24fa802f17f8f5ee4906c0fd5
https://hdl.handle.net/2128/14157
https://hdl.handle.net/2128/14157
Publikováno v:
Physical chemistry chemical physics : PCCP. 18(1)
The dynamical and structural properties in two ionic liquid electrolytes (ILEs) based on 1-ethyl-3-methylimidazolium bis-(trifluoromethanesulfonyl)-imide ([emim][TFSI]) and N-methyl-N-propylpyrrolidinium bis-(trifluoromethanesulfonyl)imide([pyr13][TF
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5444380c0e140dc9ba6b55e7d73ab106
https://pubmed.ncbi.nlm.nih.gov/26617256
https://pubmed.ncbi.nlm.nih.gov/26617256
Publikováno v:
Physical chemistry chemical physics : PCCP. 17(13)
We study the solvation properties of the ionic liquid 1-ethyl-3-methylimidazolium acetate ([EMIM](+)[ACE](-)) and the resulting dynamic behavior for differently charged model solutes at room temperature via atomistic molecular dynamics (MD) simulatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::054ada44e40e1e9d86ee898eab4c2966
https://pubmed.ncbi.nlm.nih.gov/25680082
https://pubmed.ncbi.nlm.nih.gov/25680082
Publikováno v:
Physical chemistry chemical physics : PCCP. 17(22)
Classical Molecular Dynamics simulations describing electrostatic interactions only by point charges can be augmented by the inclusion of atomic polarisabilities modelling charge flexibility. Two widely used models, Drude oscillators and induced poin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f63b7cd92abe09ad4e8d07d5461cf62
https://pubmed.ncbi.nlm.nih.gov/25425140
https://pubmed.ncbi.nlm.nih.gov/25425140
Autor:
Stefano Passerini, Oleg Borodin, Andreas Heuer, Arianna Moretti, Sebastian Jeremias, Volker Lesch
In this paper we have investigated via experimental and simulations techniques the transport properties, in terms of total ionic conductivity and ion diffusion coefficients, of ionic liquids and lithium salt mixtures composed of two anions, bis(fluor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98efc98f4c032249ad9fa57f82e851c4
http://arxiv.org/abs/1401.7924
http://arxiv.org/abs/1401.7924