Author(s): Esam A Orabi
A polarizable model for ammonia is optimized based on the ab initio properties of the NH3 molecule and the NH3-NH3 and NH3-H2O dimers calculated at the MP2 level. For larger (NH3)m, NH3(H2O)n, and H2O(NH3)n clusters (m = 2-7 and n = 1-4), the model yields structural and binding energies in good agreement with ab initio calculations without further adjustm ...
Article GUID: 26583551
Author(s): Esam A Orabi
A polarizable potential model for M(+)-NH3 interactions (M(+) = Li(+), Na(+), K(+), Rb(+), Cs(+)) is optimized based on the ab initio properties of the ion-ammonia dimers calculated at the MP2 level of theory. The optimized model reproduces the ab initio binding energies of M(+)(NH3)n (n = 2-4) and M(+)(NH3)n(H2O)m (n, m = 1-3 and n + m = 4) clusters and ...
Article GUID: 26583725
Author(s): Soran Jahangiri
Parameter sets of the self-consistent-charge density-functional tight-binding model with and without its third-order extension have been developed to describe the interatomic interactions of halogen elements (X = Cl, Br, I) with hydrogen and oxygen, with the ultimate goal of investigating halide hydration with this approach. The reliability and accuracy o ...
Article GUID: 26584090
Author(s): Esam A Orabi
A polarizable model for hydrogen sulfide (H2S) is optimized based on the experimental properties of the monomer and of the bulk liquid. The model is characterized by rigid SH bonds but flexible HSH angle and the polarizability is based on the Drude oscillator model. Bonded parameters and atomic charges are based on the experimental properties of the gaseo ...
Article GUID: 26588292
Author(s): Esam A Orabi
Polarizable potential models for the interaction of Li(+), Na(+), K(+), and NH4(+) ions with benzene are parametrized based on ab initio quantum mechanical calculations. The models reproduce the ab initio complexation energies and potential energy surfaces of the cation-p dimers. They also reproduce the cooperative behavior of "stacked", cation-p-p trimer ...
Article GUID: 26592880
Author(s): Maria S Shadrina
Standard molecular dynamics (MD) simulations of gas diffusion consume considerable computational time and resources even for small proteins. To combat this, temperature-controlled locally enhanced sampling (TLES) examines multiple diffusion trajectories per simulation by accommodating multiple noninteracting copies of a gas molecule that diffuse independe ...
Article GUID: 26938707
Author(s): Ryder AG; Sunohara M; Kirmayer LJ;
Purpose of review: The aim of this review is twofold: to review recent literature on personality disorders, published in 2013 and the first half of 2014; and to use recent theoretical work to argue for a contextually grounded approach to culture and personality disorder. Recent findings: Recent large-sample studies suggest that U.S. ethnoracial groups di ...
Article GUID: 25415498
Author(s): Gouin JP; Pournajafi-Nazarloo H; Carter CS;
Prior studies have reported associations between plasma oxytocin and vasopressin and markers of social functioning. However, because most human studies have used cross-sectional designs, it is unclear whether plasma oxytocin and vasopressin influences social functioning or whether social functioning modulates the production and peripheral release of these ...
Article GUID: 25446216
Author(s): Dang-Vu TT; Salimi A; Boucetta S; Wenzel K; O' Byrne J; Brandewinder M; Berthomier C; Gouin JP;
Background and aim: Predisposing factors place certain individuals at higher risk for insomnia, especially in the presence of precipitating conditions such as stressful life events. Sleep spindles have been shown to play an important role in the preservation of sleep continuity. Lower spindle den ...
Article GUID: 25713529
Author(s): Gouin JP; Wenzel K; Boucetta S; O' Byrne J; Salimi A; Dang-Vu TT;
Objective: The aim of this study was to evaluate whether high-frequency heart rate variability (HF-HRV) during waking restfulness and during worry predicts increases in sleep disturbances in response to a stressful life event. Methods: A longitudinal study following up 22 individuals from well-defined periods of lower and higher stress was conducted. HF- ...
Article GUID: 25819418
Author(s): Ly J; McGrath JJ; Gouin JP;
Recent evidence suggests that poor sleep is a potential pathway underlying the association between stressful experiences and the diurnal cortisol profile. However, existing findings are largely limited to adults. The present study examines whether poor sleep (duration, quality) mediates the relation between stressful experiences and the diurnal cortisol p ...
Article GUID: 25889840
Author(s): Sun J; Ryder AG;
Mainland China has undergone profound changes dating back to the nineteenth century, including a contemporary period of rapid modernization that began in the 1980s. The result has been dramatic social, cultural, and economic shifts impacting the daily lives of Chinese people. In this paper, we explore the psychological implications of sociocultural transf ...
Article GUID: 27092093