Correction: Characterizing surface wetting and interfacial properties using enhanced sampling (SWIPES).

Correction for 'Characterizing surface wetting and interfacial properties using enhanced sampling (SWIPES)' by Hao Jiang et al., Soft Matter, 2019, 15, 860-869, DOI: .

Characterizing surface wetting and interfacial properties using enhanced sampling (SWIPES).

We introduce an accurate and efficient method for characterizing surface wetting and interfacial properties, such as the contact angle made by a liquid droplet on a solid surface, and the vapor-liquid surface tension of a fluid. The method makes use of molecular simulations in conjunction with the indirect umbrella sampling technique to systematically wet the surface and estimate the corresponding free energy. To illustrate the method, we study the wetting of a family of Lennard-Jones surfaces by water. For surfaces with a wide range of attractions for water, we estimate contact angles using our method, and compare them with contact angles obtained using droplet shapes. Notably, our method is able to capture the transition from partial to complete wetting as surface-water attractions are increased. Moreover, the method is straightforward to implement and is computationally efficient, providing accurate contact angle estimates in roughly 5 nanoseconds of simulation time.

Functional connectivity changes in meditators and novices during yoga nidra practice.

Yoga nidra (YN) practice aims to induce a deeply relaxed state akin to sleep while maintaining heightened awareness. Despite the growing interest in its clinical applications, a comprehensive understanding of the underlying neural correlates of the practice of YN remains largely unexplored. In this fMRI investigation, we aim to discover the differences between wakeful resting states and states attained during YN practice. The study included individuals experienced in meditation and/or yogic practices, referred to as 'meditators' (n = 30), and novice controls (n = 31). The GLM analysis, based on audio instructions, demonstrated activation related to auditory cues without concurrent default mode network (DMN) deactivation. DMN seed based functional connectivity (FC) analysis revealed significant reductions in connectivity among meditators during YN as compared to controls. We did not find differences between the two groups during the pre and post resting state scans. Moreover, when DMN-FC was compared between the YN state and resting state, meditators showed distinct decoupling, whereas controls showed increased DMN-FC. Finally, participants exhibit a remarkable correlation between reduced DMN connectivity during YN and self-reported hours of cumulative meditation and yoga practice. Together, these results suggest a unique neural modulation of the DMN in meditators during YN which results in being restful yet aware, aligned with their subjective experience of the practice. The study deepens our understanding of the neural mechanisms of YN, revealing distinct DMN connectivity decoupling in meditators and its relationship with meditation and yoga experience. These findings have interdisciplinary implications for neuroscience, psychology, and yogic disciplines.

Application of Machine Learning Methods to Predict Non-Alcoholic Steatohepatitis (NASH) in Non-Alcoholic Fatty Liver (NAFL) Patients.

Non-alcoholic fatty liver disease (NAFLD) is the leading cause of chronic liver disease worldwide. NAFLD patients have excessive liver fat (steatosis), without other liver diseases and without excessive alcohol consumption. NAFLD consists of a spectrum of conditions: benign steatosis or non-alcoholic fatty liver (NAFL), steatosis accompanied by inflammation and fibrosis or nonalcoholic steatohepatitis (NASH), and cirrhosis. Given a lack of clinical biomarkers and its asymptomatic nature, NASH is under-diagnosed. We use electronic health records from the Optum Analytics to (1) identify patients diagnosed with benign steatosis and NASH, and (2) train machine learning classifiers for NASH and healthy (non-NASH) populations to (3) predict NASH disease status on patients diagnosed with NAFL. Summarized temporal lab data for alanine aminotransferase, aspartate aminotransferase, and platelet counts, with basic demographic information and type 2 diabetes status were included in the models.