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Psychiatric, Neurological, and Somatic Comorbidities in Intermittent Explosive Disorder.
JAMA Psychiatry
January 2025
Department of Psychiatry and Behavioral Sciences, Norton College of Medicine, SUNY Upstate Medical University, Syracuse, New York.
Importance: Intermittent explosive disorder (IED) is an understudied psychiatric condition marked by impulsive aggression and poorly regulated emotional control, often resulting in interpersonal and societal consequences. Better understanding of comorbidities can improve screening, diagnosis, and treatment.
Objective: To investigate the prevalence of IED and its associations with psychiatric, neurological, and somatic disorders.
Refining potential energy surface through dynamical properties via differentiable molecular simulation.
Nat Commun
January 2025
Institute of Materials Research, Tsinghua Shenzhen International Graduate School (TSIGS), Shenzhen, PR China.
Recently, machine learning potential (MLP) largely enhances the reliability of molecular dynamics, but its accuracy is limited by the underlying ab initio methods. A viable approach to overcome this limitation is to refine the potential by learning from experimental data, which now can be done efficiently using modern automatic differentiation technique. However, potential refinement is mostly performed using thermodynamic properties, leaving the most accessible and informative dynamical data (like spectroscopy) unexploited.
View Article and Find Full Text PDFInvestigating the decomposition mechanism of DNAN/DNB cocrystal explosive under high temperature using ReaxFF/lg molecular dynamics simulations.
J Mol Model
January 2025
Shanxi Jiangyang Chemical Limited Company, Taiyuan, 030041, Shanxi, China.
Context: DNAN/DNB cocrystals, as a newly developed type of energetic material, possess superior safety and thermal stability, making them a suitable alternative to traditional melt-cast explosives. Nonetheless, an exploration of the thermal degradation dynamics of the said cocrystal composite has heretofore remained uncharted. Consequently, we engaged the ReaxFF/lg force field modality to delve into the thermal dissociation processes of the DNAN/DNB cocrystal assembly across a spectrum of temperatures, encompassing 2500, 2750, 3000, 3250, and 3500 K.
View Article and Find Full Text PDFMEDOC: A Fast, Scalable, and Mathematically Exact Algorithm for the Site-Specific Prediction of the Protonation Degree in Large Disordered Proteins.
J Chem Inf Model
January 2025
Max-Planck-Institut für Immunbiologie und Epigenetik (MPI-IE), Stübeweg 51, 79108 Freiburg im Breisgau, Germany.
Intrinsically disordered regions are found in most eukaryotic proteins and are enriched with positively and negatively charged residues. While it is often convenient to assume that these residues follow their model-compound p values, recent work has shown that local charge effects (charge regulation) can upshift or downshift side chain p values with major consequences for molecular function. Despite this, charge regulation is rarely considered when investigating disordered regions.
View Article and Find Full Text PDFEvaluation of the therapeutic effects of nebulized inhalation of hydrogen-rich water on primary blast lung injury in C57BL/6 mice.
Surgery
January 2025
Senior Department of Burns & Plastic Surgery, Institute of Burn in the Fourth Medical Centre, Chinese PLA General Hospital, Beijing, China. Electronic address:
Background: Primary blast lung injury is a common and severe consequence of explosion events, characterized by immediate and delayed effects such as apnea and rapid shallow breathing. The overpressure generated by blasts leads to alveolar and capillary damage, resulting in ventilation-perfusion mismatch and increased intrapulmonary shunting. This reduces the effective gas exchange area, causing hypoxemia and hypercapnia.
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