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http://dx.doi.org/10.1186/s12905-021-01182-y | DOI Listing |
J Chem Theory Comput
September 2025
Materials DX Research Center, National Institute of Advanced Industrial Science and Technology, Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
The quantum mechanics/molecular mechanics (QM/MM) method is a powerful approach for investigating solid surfaces in contact with various types of media, since it allows for flexible modeling of complex interfaces while maintaining an all-atom representation. The mean-field QM/MM method is an average reaction field model within the QM/MM framework. The method addresses the challenges associated with the statistical sampling of interfacial atomic configurations of a medium and enables efficient calculation of free energies.
View Article and Find Full Text PDFAnesthesiology
September 2025
Department of Anesthesiology and Pain Medicine, Laboratory for Cardiovascular Dynamics, Asan Medical Center, University of Ulsan College of Medicine, 88 Olympic-ro 43-gil, Songpa-gu, Seoul 05505, Republic of Korea.
Background: Cardiovascular complications are the leading cause of mortality following liver transplantation (LT) in patients with acute-on-chronic liver failure (ACLF). However, the extent of cardiac impairment in these patients remains unclear. Current risk models, including the CLIF-C-organ failure (CLIF-C-OF), NACSELD-ACLF, and the novel Sundaram ACLF-LT-mortality (SALT-M) scores primarily focus on blood pressure and the use of cardiovascular drugs, without directly assessing biomarkers of cardiac injury.
View Article and Find Full Text PDFClin Kidney J
September 2025
Department of Translational Medicine and Surgery, Università Cattolica del Sacro Cuore, Rome, Italy.
Genome editing technologies, particularly clustered regularly interspaced short palindromic repeats (CRISPR)-Cas9, have transformed biomedical research by enabling precise genetic modifications. Due to its efficiency, cost-effectiveness and versatility, CRISPR has been widely applied across various stages of research, from fundamental biological investigations in preclinical models to potential therapeutic interventions. In nephrology, CRISPR represents a groundbreaking tool for elucidating the molecular mechanisms underlying kidney diseases and developing innovative therapeutic approaches.
View Article and Find Full Text PDFCureus
August 2025
Orthopedics, College of Medicine, King Saud University, Riyadh, SAU.
Background: Gradual correction of lower-limb angular deformities using external fixators such as the Taylor Spatial Frame (TSF) is a well-established technique for addressing complex, multiplanar deformities. A common yet understudied adjunct to this method is the use of a distal tibio-fibular syndesmotic screw to stabilize the ankle mortise during correction. Despite being frequently practiced, the necessity and efficacy of this intervention remain unclear.
View Article and Find Full Text PDFSolid State Nucl Magn Reson
August 2025
Department of Chemistry & Biochemistry, Florida State University, Tallahassee, FL, 32306, USA; National High Magnetic Field Laboratory, Tallahassee, FL, 32310, USA. Electronic address:
Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) is a method for determining the crystal structures of organic solids. To date, our two previous QNMRX-CSP studies have relied upon on Cl solid-state NMR (SSNMR) spectroscopy, powder X-ray diffraction (PXRD), Monte-Carlo simulated annealing (MC-SA), and dispersion-corrected density functional theory (DFT-D2∗) calculations for the determination of crystal structures for organic HCl salts with known crystal structures, in order to benchmark the method and subject it to blind tests. Herein, we apply QNMRX-CSP for the de novo crystal structure determination of L-alaninamide HCl (L-Ala-NH), for which no crystal structure has been reported, using Cl SSNMR and PXRD data for structural prediction and refinement, along with C and N SSNMR data for subsequent structural validation.
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