Probing the influence of Zn and water on solvation and dynamics in ethaline and reline deep eutectic solvents by 1H nuclear magnetic resonance

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP03204F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Yasmeen Alzahrani, Melanie BrittonA range of ethaline and reline deep eutectic solvents (DESs) have been investigated in the absence and presence of Zn (0 - 0.3 M) and water...

5h

Effects of electrostatic interactions on global folding and local conformational dynamics of a multidomain Y-family DNA polymerase

Phys. Chem. Chem. Phys., 2021, Advance ArticleDOI: 10.1039/D1CP02832D, CommunicationQing-Miao Nie, Li-Zhen Sun, Hai-Bin Li, Xiakun Chu, Jin WangElectrostatic interactions can facilitate the folding of the multidomain DNA polymerase Dpo4 by refining the folding order of the individual domain and promote the functional conformational dynamics of Dpo4...

9h

Exploring the Physicochemical Properties of Positive Allosteric Modulators in Human Metabotropic Glutamate Receptor 2 by Molecular Dynamics Simulations

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP02157E, PaperPanpan Wang, Xiaonan Gao, Ke Zhang, Qinglan Pei, Xiaobo Xu, Fengmei Yan, Jianghong Dong, Chenxi JingPositive allosteric modulators (PAMs) of metabotropic glutamate receptor 2 (mGlu2) is well-known strategy in treatment of psychiatric disorders with the higher selectivity...

9h

Influence of TiO2 Surface Defects on the Adsorption of N719 Dye Molecules

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP02283K, PaperAltaf Abdullah Shamsaldeen, Lars Kloo, Yanting Yin, Christopher T Gibson, Sunita Gautam Adhikari, Gunther G AnderssonSurface defects influence the dye adsorption on TiO2 used as substrate in dye-sensitized solar cells (DSSCs). In this study, we have used different Ar+...

9h

Spontaneous NaCl-doped ices Ih, Ic, III, V and VI. Understanding the mechanism of ion inclusion and its dependence on the crystalline structure of ice

Phys. Chem. Chem. Phys., 2021, Advance ArticleDOI: 10.1039/D1CP02638K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.M. M. Conde, M. Rovere, P. GalloDirect coexistence simulations on a microsecond time scale have been performed for different types of ice (Ih, Ic, III, V, and VI)...

10h

Structural effects in nanotribology of nanoscale films of ionic liquids confined between metallic surfaces

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP03345J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Silvia Di Lecce, Alexei A Kornyshev, Michael Urbakh, Fernando BresmeRoom Temperature Ionic Liquids (RTILs) attract significant interest in nanotribology. However, their microscopic...

11h

Terahertz pump-probe of liquid water at 12.3 THz

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP03207K, PaperFabio Novelli, Claudius Hoberg, Ellen M. Adams, J. Michael Klopf, Martina HavenithThe dynamical complexity of the hydrogen-bonded water network can be investigated with intense Terahertz (THz) spectroscopy, which can drive the liquid into the nonlinear response regime and...

14h

Rigorous analysis of the interaction between proteins and low water-solubility drugs by qNMR-aided NMR titration experiments

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP03175A, CommunicationTakuya Hirakawa, Erik Walinda, Daichi Morimoto, Kenji SugaseDrugs are designed and validated based on physicochemical data on their interactions with target proteins. For low water- solubility drugs, however, quantitative analysis is practically impossible without...

22h

Morphological design strategies to tailor out-of-plane charge transport in conjugated polymer systems for device applications

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP02476K, PerspectiveJill Wenderott, Ban Dong, Peter F GreenThe transport of charge carriers throughout an active conjugated polymer (CP) host, characterized by a heterogeneous morphology of locally varying degrees of order and disorder, profoundly influences the performance of...The content...

22h

Combining Artificial Intelligence and Physics-based Modeling to Directly Assess Atomic Site Stabilities: From Sub-nanometer Clusters to Extended Surfaces

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP02198B, Paperphilomena schlexer, Tej Choksi, Verena Streibel, Frank Abild-PedersenThe performance of functional materials is dictated by chemical and structural properties of individual atomic sites. In catalysts, for example, the thermodynamic stability of constituting atomic sites...

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