Molecular Dynamics of the Supercooled Pharmaceutical Agent Posaconazole Studied via Differential Scanning Calorimetry and Dielectric and Mechanical Spectroscopies

2013 ◽  
Vol 10 (10) ◽  
pp. 3934-3945 ◽  
Author(s):  
K. Adrjanowicz ◽  
K. Kaminski ◽  
P. Wlodarczyk ◽  
K. Grzybowska ◽  
M. Tarnacka ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Differential Scanning Calorimetry ◽  
Scanning Calorimetry ◽  
Pharmaceutical Agent

scholarly journals The Two Faces of the Liquid Ordered Phase

2021 ◽  
Author(s):  
Itay Schachter ◽  
Riku Paananen ◽  
Balazs Fabian ◽  
Piotr Jurkiewicz ◽  
Matti Javanainen
Keyword(s):  
Molecular Dynamics ◽  
Differential Scanning Calorimetry ◽  
Low Temperatures ◽  
High Mobility ◽  
Membrane Properties ◽  
Scanning Calorimetry ◽  
Lipid Mixtures ◽  
Liquid Ordered ◽  
Raft Domains ◽  
Dynamics Simulations

The coexistence of liquid ordered Lo and liquid disordered Ld phases in synthetic and plasma membrane-derived vesicles serves as a model for biomembrane heterogeneity. However, the connection between the structures of microscopic phases present in vesicles at low temperatures and the tiny ordered "raft" domains of biomembranes at body temperature is unclear. To study the Lo phase structure across temperatures, we performed atomistic molecular dynamics simulations, differential scanning calorimetry, and fluorescence spectroscopy on the Lo phase in binary and ternary lipid mixtures. Our results reveal an Lo phase with highly ordered and hexagonally packed clusters of saturated lipid chains at low temperatures. These clusters melt upon heating, and numerous membrane properties reflect this transition as two regimes with different temperature dependence. Still, the transition between the regimes is continuous, and they both match the description of the Lo phase with high order and relatively high mobility. Our findings question the use of vesicles displaying Lo–Ld coexistence as models for heterogeneity in cellular membranes, as they likely correspond to different molecular organizations.

Structural basis for regulation of stability and activity in glyceraldehyde-3-phosphate dehydrogenases. Differential scanning calorimetry and molecular dynamics

2015 ◽  
Vol 190 (2) ◽  
pp. 224-235 ◽  
Author(s):  
Olga N. Makshakova ◽  
Pavel I. Semenyuk ◽  
Mikhail L. Kuravsky ◽  
Elena A. Ermakova ◽  
Yuriy F. Zuev ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Differential Scanning Calorimetry ◽  
Structural Basis ◽  
Scanning Calorimetry

Thermal Stability of N-Heterocycle-Stabilized Iodanes – A Systematic Investigation

2019 ◽  
Author(s):  
Andreas Boelke ◽  
Yulia A. Vlasenko ◽  
Mekhman S. Yusubov ◽  
Boris Nachtsheim ◽  
Pavel Postnikov
Keyword(s):  
Thermal Stability ◽  
Differential Scanning Calorimetry ◽  
Thermogravimetric Analysis ◽  
Systematic Investigation ◽  
Scanning Calorimetry ◽  
Thermal Stability Of

<p>The thermal stability of pseudocyclic and cyclic <i>N</i>-heterocycle-stabilized (hydroxy)aryl- and mesityl(aryl)-l<sup>3</sup>-iodanes (NHIs) through thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) is investigated. NHIs bearing <i>N</i>-heterocycles with a high N/C-ratio such as triazoles show among the lowest descomposition temperatures and the highest decomposition energies. A comparison of NHIs with known (pseudo)cyclic benziodoxolones is made and we further correlated their thermal stability with reactivity in a model oxygenation. </p>

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