Interplay between Energy and Entropy Mediates Ambimodal Selectivity of Cycloadditions.

One ambimodal transition state can lead to the formation of multiple products. However, it remains fundamentally unknown how the energy and entropy along the post-TS pathways mediate ambimodal selectivity. Here, we investigated the energy and entropy profiles along the post-TS pathways in four [4 + 2]/[6 + 4] cycloadditions.

Accelerated Entropic Path Sampling with a Bidirectional Generative Adversarial Network.

The role of entropy in mediating the dynamic outcomes of chemical reactions remains largely unknown. To evaluate the change of entropy along post-transition state paths, we have previously developed entropic path sampling that computes configurational entropy from an ensemble of reaction trajectories. However, one major caveat of this approach lies in its high computational demand: about 2000 trajectories are needed to converge the computation of an entropic profile.

Computational Strategies for Entropy Modeling in Chemical Processes.

Computational simulations of entropy are important in understanding the thermodynamic forces that drive chemical reactions on a molecular scale. In recent years, various algorithms have been developed and applied in conjunction with molecular modeling techniques to evaluate the change of entropy in solvation, hydrophobic interactions, and chemical reactions. The aim of this review is to highlight four specific computational entropy calculation methods: normal mode analysis, free volume theory, two-phase thermodynamics, and configurational entropy modeling.

Status of dyslipidemia management and statin undertreatment in Korean cancer survivors: A Korean National Health and Nutrition Examination Survey study.

Aims: Due to improving cancer treatment results, non-cancer mortality is an important issue for cancer survivors. Cardiovascular diseases are the leading causes of death in Korea and globally. In addition to lowering the risk of cardiovascular disease, the use of statins has led to an overall reduction in cancer mortality in recent observational studies.

Evaluation of Anti-Inflammatory Potential of the New Ganghwaljetongyeum on Adjuvant-Induced Inflammatory Arthritis in Rats.

Ganghwaljetongyeum (GHJTY) has been used as a standard treatment for arthritis for approximately 15 years at the Korean Medicine Hospital of Dongshin University. GHJTY is composed of 18 medicinal herbs, of which five primary herbs were selected and named new Ganghwaljetongyeum (N-GHJTY). The purpose of the present study was to observe the effect of N-GHJTY on arthritis and to determine its mechanism of action.

Comparison of hypertension management between cancer survivors and the general public.

Proper management of hypertension is important for better survival and quality of life of cancer survivors who have hypertension. We aimed to compare hypertension management between cancer survivors and the general population. A nationwide, multicenter, cross-sectional survey was administered to adult cancer patients, currently receiving treatment or follow-up, who had been diagnosed with hypertension.

Gray matter volume reduction in obsessive-compulsive disorder with schizotypal personality trait.

Objectives: Obsessive-compulsive disorder (OCD) with schizotypal personality trait (SPT) and OCD without SPT demonstrated differences in cognitive dysfunction and treatment response. This study aimed to investigate whether brain volume differs between OCD with SPT and OCD without SPT.

Methods: OCD with SPT (n=20), OCD without SPT (n=47), healthy comparison subjects (n=83) and schizophrenic patients (n=59) participated in this study.

Vestibular malformation in mice lacking Na-K-2Cl cotransporter 1 and expression of Na-K-2Cl cotransporter 1 in human vestibular end organs.

Conclusion: The Na-K-2Cl cotransporter-1 (NKCCl) may be essential for the maintenance and functioning of the vestibular morphology in mice and it is strongly expressed in human vestibular end organs.

Objective: NKCCl is a member of the cation-coupled chloride transporter which participates in salt transport and cell volume regulation in diverse tissues. NKCCl-deficient mice exhibit deafness, and show structural alterations in the cochlea.