2024-03-28T09:36:41Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/76252023-04-21T07:29:45Zcom_10259_3924com_10259_5086com_10259_2604col_10259_3925
Scorciapino, Mariano Andrea
Picci, Giacomo
Quesada Pato, Roberto
Lippolis, Vito
Caltagirone, Claudia
2023-03-30T08:15:31Z
2023-03-30T08:15:31Z
2022-03
http://hdl.handle.net/10259/7625
10.3390/membranes12030292
2077-0375
Impressive work has been completed in recent decades on the transmembrane anion
transport capability of small synthetic transporters from many different structural classes. However,
very few predicting models have been proposed for the fast screening of compound libraries before
spending time and resources on the laboratory bench for their synthesis. In this work, a new
approach is presented which aims at describing the transport process by taking all the steps into
explicit consideration, and includes all possible experiment-derived parameters. The algorithm is
able to simulate the macroscopic experiments performed with lipid vesicles to assess the ion-transport
ability of the synthetic transporters following a non-electrogenic uniport mechanism. While keeping
calculation time affordable, the final goal is the curve-fitting of real experimental data—so, to obtain
both an analysis and a predictive tool. The role and the relative weight of the different parameters
is discussed and the agreement with the literature is shown by using the simulations of a virtual
benchmark case. The fitting of real experimental curves is also shown for two transporters of different
structural type.
eng
http://creativecommons.org/licenses/by/4.0/
info:eu-repo/semantics/openAccess
Atribución 4.0 Internacional
Anion receptors
Anion recognition
Chloride transport
Dipicolineamide
Lipid vesicles
Squaramide
Supramolecular medicinal chemistry
Synthetic transporters
Variable time-step
Water to lipid partition
A Simulation Model for the Non-Electrogenic Uniport Carrier-Assisted Transport of Ions across Lipid Membranes
info:eu-repo/semantics/article