Wang, Pengfei Zhao, Juntong Zhang, Yuman Zhu, Zhongjie Liu, Liyuan Zhao, Hongwei Yang, Xianchao Yang, Xiaonan Sun, Xiaohong He, Mingxia
...
Published in
International journal of pharmaceutics
Cocrystal is constructed to improve physicochemical properties of active pharmaceutical ingredient and prevent polymorphism via intermolecular interactions. However, recent examples on cocrystal polymorphs display significantly different properties. Even though some analytical techniques have been used to characterize the cocrystal polymorphic syst...
Tantos, Christos Varoutis, Stylianos Day, Christian
Published in
Microfluidics and Nanofluidics
The study of the mass and heat transfer phenomena in micro-nano devices and systems (MEMS/NEMS) very often involves polyatomic gas flows in long capillaries. In the case of polyatomic gases, the internal degrees of freedom of gas molecules may have a significant effect on the macroscopic quantities of practical interest. The scope of the present st...
Wang, Fang Zhao, Dongbo Jiang, Ling Song, Jun Liu, Yunfei
Published in
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Fourier infrared spectrometer and X-ray diffractometer were used to detect the spectra of lab-made U:A (uracil and adenine hydrate dried at room temperature), lab-made C:G (cytosine and guanine hydrate dried at room temperature), U + A (mixture of uracil and adenine), and C + G (mixture of cytosine and guanine). The results of our testing showed th...
Agathangelou, Damianos
ASR, is a photoreceptor protein that binds the protonated Schiff base of retinal in two ground state conformations. The particular protein consists a model system where the effect of the protein environment on the isomerization dynamics of the two isomers can be investigated. In this thesis an extended study on point mutated proteins is presented w...
Boiko, V. V. Romanyuk, V. R. Gnatyuk, O. P. Ilchenko, O. O. Karakhim, S. O. Korovin, A. V. Dovbeshko, G. I.
Published in
Journal of Biological Physics
The impact of confinement of DNA molecules in a limited volume of the cavity of photonic crystals (PC) on the vibrational properties of the DNA molecule and its conformation is studied. According to our preliminary study, the aqueous shell is removed when the DNA molecules are infiltrated into the PC cavities. Raman scattering (RS) DNA marker lines...
Alsaad, Ahmad Marin, Chris M Alaqtash, Nabil Chao, Hsien-Wen Chang, Tsun-Hsu Cheung, Chin Li Ahmad, A Qattan, I A Sabirianov, Renat F
Published in
Data in brief
The Crystallographic data of the α-DIPAB sample was measured using powder X-ray diffraction (PXRD). The crystal structure was also optimized using density functional based method. The calculations were performed both including van der Waals (vdW) interactions and excluding them to quantify the effects of vdW interaction on the crystal formation. Th...
Tatarchuk, Tetiana Bououdina, Mohamed Macyk, Wojciech Shyichuk, Olexander Paliychuk, Natalia Yaremiy, Ivan Al-Najar, Basma Pacia, Michał
Published in
Nanoscale Research Letters
The effect of Zn-doping in CoFe2O4 nanoparticles (NPs) through chemical co-precipitation route was investigated in term of structural, optical, and magnetic properties. Both XRD and FTIR analyses confirm the formation of cubic spinel phase, where the crystallite size changes with Zn content from 46 to 77 nm. The Scherrer method, Williamson-Hall (W-...
Van Yperen-De Deyne, Andy Hendrickx, Kevin Vanduyfhuys, Louis Sastre, German Van Der Voort, Pascal Van Speybroeck, Veronique Hemelsoet, Karen
Published in
Theoretical Chemistry Accounts
The absorption properties of UiO-type metal–organic frameworks are computed using TD-DFT simulations on the organic linkers. A set of nine isoreticular structures, including the UiO-66 and UiO-67 materials and functionalized variants, are examined. The excitation energies from a static geometry optimization are compared with dynamic averages obtain...
Humbert, Severine Izzet, Guillaume Raybaud, Pascal
Using density functional theory including dispersion corrections, we establish a scale of enthalpies and Gibbs energies of adsorption of various organo-nitrogen molecules on a multisite model of the NiMoS active phase, which includes coordinatively unsaturated Lewis sites (Mo or Ni) and Brønsted –SH sites located on the M-edge and S-edge. Dispersio...
Niessen, Katherine A. Xu, Mengyang Markelz, A. G.
Published in
Biophysical Reviews
A suggested mechanism for allosteric response is the distortion of the energy landscape with agonist binding changing the protein structure’s access to functional configurations. Intramolecular vibrations are indicative of the energy landscape and may have trajectories that enable functional conformational change. Here, we discuss the development o...
