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The antibacterial activity of p-tert-butylcalix[6]arene and its effect on a membrane model: molecular dynamics and Langmuir film studies.

Author(s): Wrobel EC, de Lara LS, do Carmo TAS, Castellen P, Lazzarotto M, de Lázaro SR, Camilo A, Caseli L, Schmidt R, DeWolf CE, Wohnrath K

Phys Chem Chem Phys. 2020 Mar 03;: Authors: Wrobel EC, de Lara LS, do Carmo TAS, Castellen P, Lazzarotto M, de Lázaro SR, Camilo A, Caseli L, Schmidt R, DeWolf CE, Wohnrath K

Article GUID: 32124897
Computational insight into hydrogen persulfide and a new additive model for chemical and biological simulations

Author(s): Orabi EA; Peslherbe GH;

S-Sulfhydration of cysteine to the Cys-SSH persulfide is an oxidative post-translational modification that plays an important regulatory role in many physiological systems. Though hydrogen persulfide (H2S2) has recently been established as a signaling and c...

Article GUID: 31297500
Expanding the range of binding energies and oxidizability of biologically relevant S-aromatic interactions: imidazolium and phenolate binding to sulfoxide and sulfone

Author(s): Orabi EA; English AM;

Oxidation and protonation/deprotonation strongly impact intermolecular noncovalent interactions. For example, S-aromatic interactions are stabilized up to three-fold in the gas phase on oxidation of the sulfur ligand or protonation/deprotonation of the arom...

Article GUID: 31214677
Predicting structural and energetic changes in Met-aromatic motifs on methionine oxidation to the sulfoxide and sulfone

Author(s): Orabi EA; English AM;

Noncovalent interactions between Met and aromatic residues define a common Met-aromatic motif in proteins. Met oxidation to MetOn (n = 1 sulfoxide, n = 2 sulfone) alters protein stability and function. To predict the chemical and physical consequences of su...

Article GUID: 30168822
Structural organization and phase behaviour of meta-substituted dioctadecylaminobenzoquinones at the air/water interface.

Author(s): Behyan S, Gritzalis D, Schmidt R, Kebede E, Cuccia LA, DeWolf C

Phys Chem Chem Phys. 2019 Jan 30;21(5):2345-2350 Authors: Behyan S, Gritzalis D, Schmidt R, Kebede E, Cuccia LA, DeWolf C

Article GUID: 30657501