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Relativistic CASPT2/RASPT2 Program along with DIRAC Software.
J Chem Theory Comput
January 2025
Department of Chemistry, Graduate School of Advanced Science and Engineering, Hiroshima University, 1-3-1 Kagamiyama, Higashi-Hiroshima City, Hiroshima 739-8526, Japan.
Exploring electronic states in actinide compounds is a critical aspect of nuclear science. However, considering relativistic effects and electron correlation in theoretical calculations poses a complex challenge. To tackle this, we developed the CASPT2/RASPT2 program along with the DIRAC program, enabling calculations of electron correlation methods using multiconfigurational perturbation theory with various relativistic Hamiltonians.
View Article and Find Full Text PDFHighly Optimized CNS Penetrant Inhibitors of EGFR Exon20 Insertion Mutations.
J Med Chem
January 2025
Pharmaron Beijing Co., Ltd., 6 Taihe Road, BDA, Beijing 100176, P. R. China.
Despite recent advances in the inhibition of EGFR (epidermal growth factor receptor), there remains a clinical need for new EGFR Exon20 insertion (Ex20Ins) inhibitors that spare EGFR WT. Herein, we report the discovery and optimization of two chemical series leading to ether and biaryl as potent, selective, and brain-penetrant inhibitors of Ex20Ins mutants. Building on our earlier discovery of alkyne which allowed access to CNS property space for an Ex20Ins inhibitor, we utilized structure-based design to move to lower lipophilicity and lower CL compounds while maintaining a WT selectivity margin.
View Article and Find Full Text PDFDual-hybrid intrusion detection system to detect False Data Injection in smart grids.
PLoS One
January 2025
Department of Electrical Engineering, College of Engineering, Taif University, Taif, Saudi Arabia.
Modernizing power systems into smart grids has introduced numerous benefits, including enhanced efficiency, reliability, and integration of renewable energy sources. However, this advancement has also increased vulnerability to cyber threats, particularly False Data Injection Attacks (FDIAs). Traditional Intrusion Detection Systems (IDS) often fall short in identifying sophisticated FDIAs due to their reliance on predefined rules and signatures.
View Article and Find Full Text PDFComparing PSA Screening Patterns and Their Role as Predictor of Prostate Cancer Diagnosis: Analysis of a Contemporary North American Cohort.
Prostate
January 2025
VUI Center for Outcomes Research, Analysis, and Evaluation, Henry Ford Health System, Detroit, Michigan, USA.
Introduction: PSA screening remains a pivotal tool for early prostate cancer (PCa) detection. International guidelines rely on evidence from three major randomized clinical trials: ERSPC, PLCO, and CAP. We aim to examine the percentage of patients in real-world practice who get PSA screening as defined by each of the aforementioned trials.
View Article and Find Full Text PDFTissue Selective Ultrasonic Debridement with Cryopreserved Human Skin Allograft to Heal a Chronic Wound: A Case Report.
J Am Podiatr Med Assoc
January 2025
†Jesse Brown VA Medical Center, Chicago, IL.
Tissue selective ultrasonic debridement is a new method of debriding chronic wounds that prepares the wound for advanced tissue application. This article presents the case of an 89-year-old woman with a chronic nonhealing wound to her lateral distal leg. The wound had a significant amount of biofilm and fibrous slough.
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