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Δ-Machine Learning to Elevate DFT-Based Potentials and a Force Field to the CCSD() Level Illustrated for Ethanol.
J Chem Theory Comput
October 2024
Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States.
Article Synopsis
- Advances in machine learning have led to potentials that combine first-principles accuracy with faster evaluations, specifically using Δ-machine learning to enhance potential energy surfaces (PES) based on low-level methods like DFT.
- The study showcases successes with various molecules, demonstrating that the approach can achieve near-coupled cluster accuracy while testing its effectiveness using different functionals like PBE and M06 with ethanol as a case study.
- Results indicate significant optimizations in DFT gradients without needing coupled cluster corrections, and the findings highlight potential applications for improving molecular mechanics force fields.
Whole Coffee Cherry Extract Improves Working Memory and Response Inhibition: Acute and Longitudinal Results from a Remote, Randomized, Double-Blind, Placebo-Controlled Clinical Trial.
Nutrients
July 2024
Department of Psychological Sciences, Auburn University, Auburn, AL 36849, USA.
Earlier laboratory-based evidence has suggested that polyphenol-rich, decaffeinated whole coffee cherry extract (CCE) supports improvements in acute and long-term cognitive performance. To better understand CCE's potential to promote cognitive processing, we conducted a first-of-its-kind remote clinical trial. Participants were randomized into one of two intervention arms: placebo or 200 mg CCE.
View Article and Find Full Text PDFSubstantia Nigra Pathology, Contact Sports Play, and Parkinsonism in Chronic Traumatic Encephalopathy.
JAMA Neurol
September 2024
Boston University Alzheimer's Disease and CTE Center, Boston University School of Medicine, Boston, Massachusetts.
Article Synopsis
- Parkinsonism is often linked to chronic traumatic encephalopathy (CTE) caused by repetitive head injuries, but the exact causes of parkinsonism in CTE patients are not fully understood.
- This study examined brain donors diagnosed with CTE to determine how often parkinsonism occurs and its relationship with brain damage due to past sports-related injuries.
- Results indicated that 24.7% of CTE participants experienced parkinsonism, which was associated with older age, higher dementia rates, and more severe stages of CTE, suggesting a significant connection between the severity of CTE and parkinsonism.
Delivering health for all: the critical role of gender-responsive health systems.
Lancet Glob Health
May 2024
Spectra, Kigali, Rwanda.
Looking beyond the H5 avian influenza viruses.
Cell
September 2023
Department of Host-Microbe Interactions, St Jude Children's Research Hospital, Memphis, TN, USA. Electronic address:
Avian influenza viruses continue to cross the species barrier and infect mammals. In this issue of Cell, Sun and colleagues demonstrate that viruses obtained from humans infected with an emergent avian H3N8 viruses exhibit increasing accumulation of mutations that promote respiratory droplet transmission and disease in mammals.
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