Zobrazeno 1 - 10
of 54
pro vyhledávání: '"Chudoba, Richard"'
Publikováno v:
J. Chem. Phys. 149, 094902 (2018)
Using explicit-water molecular dynamics (MD) simulations of a generic pocket-ligand model we investigate how chemical and shape anisotropy of small ligands influences the affinities, kinetic rates and pathways for their association to hydrophobic bin
Externí odkaz:
http://arxiv.org/abs/2009.08144
Autor:
Kim, Won Kyu, Chudoba, Richard, Milster, Sebastian, Roa, Rafael, Kanduc, Matej, Dzubiella, Joachim
Publikováno v:
Soft Matter, 16, 8144-8154 (2020)
We study the permeability and selectivity (`permselectivity') of model membranes made of polydisperse polymer networks for molecular penetrant transport, using coarse-grained, implicit-solvent computer simulations. The permeability $\mathcal P$ is de
Externí odkaz:
http://arxiv.org/abs/2004.09175
Publikováno v:
Phys. Chem. Chem. Phys., 2019,21, 6588-6599
The selective solute partitioning within a polymeric network is of key importance to applications in which controlled release or uptake of solutes in a responsive hydrogel is required. In this work we investigate the impact of cross-links on solute a
Externí odkaz:
http://arxiv.org/abs/1903.12043
The experimentally observed swelling and collapse response of weakly charged polymers to the addition of specific salts displays quite convoluted behavior that is not easy to categorize. Here we use a minimalistic implicit solvent / explicit salt sim
Externí odkaz:
http://arxiv.org/abs/1808.03514
Autor:
Park, Chanbum, Kanduč, Matej, Chudoba, Richard, Ronneburg, Arne, Risse, Sebastian, Ballauff, Matthias, Dzubiella, Joachim
The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and sufficiently accurate
Externí odkaz:
http://arxiv.org/abs/1710.09221
A temperature (T)-dependent coarse-grained (CG) Hamiltonian of polyethylene glycol/oxide (PEG/PEO) in aqueous solution is reported to be used in implicit-solvent material models in a wide temperature (i.e., solvent quality) range. The T-dependent non
Externí odkaz:
http://arxiv.org/abs/1710.09191
Autor:
Kanduc, Matej, Chudoba, Richard, Palczynski, Karol, Kim, Won Kyu, Roa, Rafael, Dzubiella, Joachim
Thermoresponsive polymer architectures have become integral building blocks of 'smart' functional materials in modern applications. For a large range of developments, e.g., for drug delivery or nanocatalytic carrier systems, the selective adsorption
Externí odkaz:
http://arxiv.org/abs/1612.03404
Publikováno v:
J. Chem. Phys. 143, 243119 (2015)
We study statistical copolymerization effects on the upper critical solution temperature (CST) of generic homopolymers by means of coarse-grained Langevin dynamics computer simulations and mean-field theory. Our systematic investigation reveals that
Externí odkaz:
http://arxiv.org/abs/1510.02247
Autor:
Park, Chanbum, Kanduč, Matej, Chudoba, Richard, Ronneburg, Arne, Risse, Sebastian, Ballauff, Matthias, Dzubiella, Joachim
Publikováno v:
In Journal of Power Sources 1 January 2018 373:70-78
