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Xingdong Qiu, Sugata P Tan, Morteza Dejam, Hertanto Adidharma
Various types of nanopores are encountered in many different engineering and science applications. Due to incomplete understanding of the phase behavior of fluids in nanosize confined space, the improvement of such applications has been largely based on experience and empirical approaches. Therefore, experimental studies on the phase behavior of confined fluids that are simple but accurate are still urgently needed. We recently developed a new isochoric procedure using a Differential Scanning Calorimeter (DSC) to measure the onset of vapor-liquid phase transitions, which has been successfully used in experiments measuring the vapor pressures of pure substances and the dew points of a bulk mixture in the absence of nanopores [Qiu et al...
December 5, 2018: Physical Chemistry Chemical Physics: PCCP
Jooyoung Lee, Aamir Mir, Alireza Edraki, Bianca Garcia, Nadia Amrani, Hannah E Lou, Ildar Gainetdinov, April Pawluk, Raed Ibraheim, Xin D Gao, Pengpeng Liu, Alan R Davidson, Karen L Maxwell, Erik J Sontheimer
In their natural settings, CRISPR-Cas systems play crucial roles in bacterial and archaeal adaptive immunity to protect against phages and other mobile genetic elements, and they are also widely used as genome engineering technologies. Previously we discovered bacteriophage-encoded Cas9-specific anti-CRISPR (Acr) proteins that serve as countermeasures against host bacterial immunity by inactivating their CRISPR-Cas systems (A. Pawluk, N. Amrani, Y. Zhang, B. Garcia, et al., Cell 167:1829-1838.e9, 2016, https://doi...
December 4, 2018: MBio
Ana-María Fernández-Romero, Francesca Maestrelli, Paola Angela Mura, Antonio María Rabasco, María Luisa González-Rodríguez
In this study, the encapsulation of curcumin (Cur) in "drug-in-cyclodextrin-in-liposomes (DCL)" by following the double-loading technique (DL) was proposed, giving rise to DCL⁻DL. The aim was to analyze the effect of cyclodextrin (CD) on the physicochemical, stability, and drug-release properties of liposomes. After selecting didodecyldimethylammonium bromide (DDAB) as the cationic lipid, DCL⁻DL was formulated by adding 2-hydroxypropyl-α/β/γ-CD (HPβCD)⁻Cur complexes into the aqueous phase...
December 3, 2018: Pharmaceutics
Chang Q Sun
Supersolidity of ice, which was proposed in 2013 and intensively verified since then [C. Q. Sun et al., Density, Elasticity, and Stability Anomalies of Water Molecules with Fewer than Four Neighbors, J. Phys. Chem. Lett., 2013, 4, 2565-2570; C. Q. Sun et al., Density and phonon-stiffness anomalies of water and ice in the full temperature range, J. Phys. Chem. Lett., 2013, 4, 3238-3244], refers to the water molecules being polarized by molecular undercoordination, which is associated with the skin of bulk ice, nanobubbles, and nanodroplets (often called confinement), or by the electrostatic field of ions in salt solutions [X...
December 4, 2018: Physical Chemistry Chemical Physics: PCCP
(no author information available yet)
No abstract text is available yet for this article.
December 10, 2018: Angewandte Chemie
Michał Antkowiak, Grzegorz Kamieniarz, Wojciech Florek
No abstract text is available yet for this article.
December 3, 2018: Physical Chemistry Chemical Physics: PCCP
Henryk Laqua, Jörg Kussmann, Christian Ochsenfeld
We present a modification to Becke's molecular partitioning scheme [A. D. Becke, J. Chem. Phys. 88 , 2547 (1988)] that provides substantially better accuracy for weakly bound complexes and allows for a faster and linear scaling grid generation without introducing a cutoff error. We present the accuracy of our new partitioning scheme for atomization energies of small molecules and for interaction energies of van der Waals complexes. Furthermore, the efficiency and scaling behavior of the grid generation are demonstrated for large molecular systems with up to 1707 atoms...
November 28, 2018: Journal of Chemical Physics
Michael P Howard, Wesley F Reinhart, Tanmoy Sanyal, M Scott Shell, Arash Nikoubashman, Athanassios Z Panagiotopoulos
No abstract text is available yet for this article.
November 28, 2018: Journal of Chemical Physics
Alexander Teplukhin, Igor Gayday, Dmitri Babikov
No abstract text is available yet for this article.
November 28, 2018: Journal of Chemical Physics
Manoj K Saini, Yuxing Guo, Tao Wu, K L Ngai, Li-Min Wang
In our recent study [T. Wu et al. , J. Chem. Phys. 147 , 134501 (2017)], an alkyl phosphate glass former was studied and it suggested that the enthalpy relaxation involving the motions of all parts of the molecule is global, while the dielectric relaxation detects the local rotation of the polar core. In this work, we study a series of trialkyl phosphates using calorimetric and dielectric measurements over a wide temperature range. The results indicate a departure of the dielectric fragility indexes from the enthalpic ones as the length of the branch chain increases in the trialkyl phosphates...
November 28, 2018: Journal of Chemical Physics
R E Ryltsev, B A Klumov, N M Chtchelkatchev, K Yu Shunyaev
No abstract text is available yet for this article.
November 28, 2018: Journal of Chemical Physics
Á Nagy
In a recent paper, Theophilou [J. Chem. Phys 149 , 074104 (2018)] proved that in molecules and solids, a set of spherically symmetric densities determines uniquely the external potential. Here an alternative derivation of Theophilou's new theorem is presented. A somewhat more general version is also proved via constrained search. Euler equations and Kohn-Sham equations are derived for spherically symmetric densities.
November 28, 2018: Journal of Chemical Physics
Rahul Maitra
We present a novel spin-component scaled Møller-Plesset second order (MP2) perturbation theory [S. Grimme, J. Chem. Phys. 118 , 9095 (2003)] in which the singlet and triplet correlation channels are dressed in a dynamical manner over the entire molecular potential energy surface. In order to strike the right balance between the short and long range correlation, the different correlation channels are scaled by two complementary functions without introducing any external parameter: while the singlet channel contribution to correlation energy is attenuated with increasing strong correlation of the system, the triplet channel contribution is amplified...
November 28, 2018: Journal of Chemical Physics
Sebastian Laufs, Jörg Kleffmann
In their comment to our recent paper about low HONO and NO2 formation by photolysis of adsorbed HNO3 Sullivan et al. confirmed their former results of HNO3 adsorption on silica under dry conditions using a quartz crystal microbalance. The authors concluded that the differences between their results and our conclusions are caused by the different experimental conditions, i.e. adsorption under very dry conditions compared to our experiments at 50% r.h. While we agree that adsorption of the highly water soluble HNO3 will strongly depend on humidity, there is still the conflict in the photolysis frequency of adsorbed HNO3 under atmospheric conditions to which the authors referred in their previous publications (see their atmospheric implication sections) and to which also our paper refers...
November 30, 2018: Physical Chemistry Chemical Physics: PCCP
Nidhi Rani, Praveen Kumar, Randhir Singh
Imidazole is one of the most explored and marketed azole utilized for the treatment of fungal infections. Lanosterol 14α-demethylase (Cytochrome P450DM) is the active target site for azole antifungals. This study emphasized on evaluation of a series of halogenated imidazole analogues using molecular docking studies for anti-Candidal activity. Furthermore, the model was refined by molecular dynamic simulation. The imidazole analogues were prepared using Chem sketch and molecular docking was performed using Molergo Virtual Docker program and ADMET study was carried out by using Accelry's Accord for Excel programme...
November 29, 2018: Infectious Disorders Drug Targets
Venkata Sudheer Kumar Ramadugu, Giacomo Maria Di Mauro, Thirupathi Ravula, Ayyalusamy Ramamoorthy
Retraction of 'Polymer nanodiscs and macro-nanodiscs of a varying lipid composition' by Venkata Sudheer Kumar Ramadugu et al., Chem. Commun., 2017, 53, 10824-10826.
November 30, 2018: Chemical Communications: Chem Comm
J Wayne Mullinax, Evgeny Epifanovsky, Gergely Gidofalvi, A Eugene DePrince
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the two-electron repulsion integrals. The DF approximation significantly reduces the computational cost of v2RDM-CASSCF gradient evaluation, in terms of both the number of floating-point operations and memory requirements, enabling geometry optimizations on much larger chemical systems than could previously be considered at the this level of theory [E...
November 29, 2018: Journal of Chemical Theory and Computation
Christopher P Vibert, David James Tozer
A simple density functional theory (DFT) scheme is proposed for estimating negative vertical electron affinities of neutral systems, based on a consideration of the integer discontinuity and density scaling homogeneity. The key feature is the derivation of two system-dependent exchange-correlation functionals, one appropriate for the electron deficient side of the integer and one appropriate for the electron abundant side. The electron affinity is evaluated as a linear combination of frontier orbital energies from self-consistent Kohn-Sham calculations on the neutral system using these functionals...
November 29, 2018: Journal of Chemical Theory and Computation
Mariosimone Zoccali, Barbara Giocastro, Peter Q Tranchida, Luigi Mondello
The present research is based on the use of a recently-developed comprehensive two-dimensional gas chromatography thermal modulator, defined as solid state modulator. The transfer device was installed on top of a single GC oven, while benchtop low-resolution time-of-flight mass spectrometry was used to monitor the compounds exiting the second analytical column. The solid state modulator was first described in 2016 by Luong et al. (Anal. Chem. 2016, 88, 8428-8432), and is a moving modulator which does not require heating and cooling gases to generate comprehensive two-dimensional GC data...
November 28, 2018: Journal of Separation Science
Long Chen, Xianfei Chen, Chao Duan, Yi Huang, Qian Zhang, Beibei Xiao
Motived by the recent experimental fabrication of two-dimensional boron hydride (BH) sheets (Nishino et al., J. Am. Chem. Soc. 2017, 139, 13761), we explore the feasibility of pristine and Li doped BH sheets as a hydrogen storage medium within the framework of density functional theory. BH shows an unexpected high affinity to Li with a binding energy of -2.38 eV in comparison to other alkali and alkaline earth metals (Na, K, Ca, Mg and Al), much larger than its bulk cohesive energy (-1.63 eV). Energy barriers of Li diffusion on BH are also determined to be around 1...
November 28, 2018: Physical Chemistry Chemical Physics: PCCP
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