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Physchem, Volume 1, Issue 3 (December 2021) – 2 articles

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Article
A Computational Study of Molecular Mechanism of Chloroquine Resistance by Chloroquine Resistance Transporter Protein of Plasmodium falciparum via Molecular Modeling and Molecular Simulations
Physchem 2021, 1(3), 232-242; https://0-doi-org.brum.beds.ac.uk/10.3390/physchem1030017 - 14 Oct 2021
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Abstract
The molecular mechanism of chloroquine resistance by the chloroquine resistance transporter protein of Plasmodium sp. is explored using molecular modeling and computational methods. The key mutation, lysine(K)-76 to threonine(T) (LYS76THR) in the transporter protein pertains to increased recognition of the protonated forms of [...] Read more.
The molecular mechanism of chloroquine resistance by the chloroquine resistance transporter protein of Plasmodium sp. is explored using molecular modeling and computational methods. The key mutation, lysine(K)-76 to threonine(T) (LYS76THR) in the transporter protein pertains to increased recognition of the protonated forms of the antimalarial drug. Such enhanced affinity can promote drug efflux from host digestive vacuole, rendering aminoquinoline-based treatment ineffective. Full article
(This article belongs to the Special Issue Physical Chemistry Perspectives for the New Decade)
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Article
Dislocations as a Tool for Nanostructuring Advanced Materials
Physchem 2021, 1(3), 225-231; https://0-doi-org.brum.beds.ac.uk/10.3390/physchem1030016 - 26 Sep 2021
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Abstract
Dislocations present unique opportunities for nanostructuring advanced structural and functional materials due to the recent discoveries of linear complexions thermodynamically stable nanoscale features with unique chemistry and structure confined at dislocations. The formation of such features is driven by solute segregation near the [...] Read more.
Dislocations present unique opportunities for nanostructuring advanced structural and functional materials due to the recent discoveries of linear complexions thermodynamically stable nanoscale features with unique chemistry and structure confined at dislocations. The formation of such features is driven by solute segregation near the dislocation core and results in the stabilization of dislocations, altering mechanical, thermodynamic, and transport properties of the final material. This perspective article gives an overview of the recent discoveries and predictions made by high-resolution experimental characterization techniques, as well as large-scale atomistic simulations in the newly emerging field of linear complexions. Full article
(This article belongs to the Special Issue Physical Chemistry Perspectives for the New Decade)
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