Urea derivatives are ubiquitously found in many chemical disciplines. N,N'-substituted ureas may show different conformational preferences depending on their substitution pattern. The high energetic barrier for isomerization of the cis and trans state poses additional challenges on computational simulation techniques aiming at a reproduction of the biological properties of urea derivatives. Herein, we investigate energetics of urea conformations and their interconversion using a broad spectrum of methodologies ranging from data mining, via quantum chemistry to molecular dynamics simulation and free energy calculations. We find that the inversion of urea conformations is inherently slow and beyond the time scale of typical simulation protocols. Therefore, extra care needs to be taken by computational chemists to work with appropriate model systems. We find that both knowledge-driven approaches as well as physics-based methods may guide molecular modelers towards accurate starting structures for expensive calculations to ensure that conformations of urea derivatives are modeled as adequately as possible.
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http://dx.doi.org/10.1007/s10822-016-9913-4 | DOI Listing |
JACC Asia
December 2024
Division of Cardiology, Department of Internal Medicine, Chang Gung Memorial Hospital at Linkou, and Chang Gung University College of Medicine, Taoyuan, Taiwan.
Background: Few studies have incorporated echocardiography and laboratory data to predict clinical outcomes in heart failure with preserved ejection fraction (HFpEF).
Objectives: This study aimed to use machine learning to find predictors of heart failure (HF) hospitalization and cardiovascular (CV) death in HFpEF.
Methods: From the Chang Gung Research Database in Taiwan, 6,092 HFpEF patients (2,898 derivation, 3,194 validation) identified between 2008 and 2017 were followed until 2019.
J Phys Chem B
January 2025
INSERM U1248 Pharmacology & Transplantation, Univ. Limoges, CBRS, 2 Rue du Prof. Descottes, F-87000 Limoges, France.
Dry skin is a common condition that is experienced by many. Besides being particularly present during the cold season, various diseases exist all year round, leading to localized xerosis. To prevent it, the skin is provided with natural moisturizing factors (NMFs).
View Article and Find Full Text PDFJ Nephrol
January 2025
Nephrology Unit, V. Fazzi Hospital, Lecce, Italy.
Background: The KDIGO recommendation in acute kidney injury (AKI) patients requiring kidney replacement therapy is to deliver a Urea Kt/V of 1.3 for intermittent thrice weekly hemodialysis, and an effluent volume of 20-25 ml/kg/hour when using continuous renal replacement therapy (CRRT). Considering that prior studies have suggested equivalent outcomes when using CRRT-prolonged intermittent renal replacement therapy (PIRRT) effluent doses below 20 mL/kg/h, our group investigated the possible benefits of low effluent volume CRRT-PIRRT (12.
View Article and Find Full Text PDFAnal Chim Acta
January 2025
School of Pharmacy, Jiangsu University, Zhenjiang, 212013, PR China. Electronic address:
Background: Capillary electrophoresis (CE) is a highly versatile separation technique widely used in analytical chemistry. Traditionally, CE can be categorized as either aqueous or non-aqueous systems based on the buffer solvents employed. For decades, non-aqueous CE has been predominantly associated with the use of organic solvents, a perception deeply ingrained in the scientific community.
View Article and Find Full Text PDFBioorg Chem
January 2025
Department of Chemistry, Indian Institute of Technology Indore, Indore 453552 India; Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Indore 453552 India. Electronic address:
Prostate cancer (PCa) has emerged to be the second leading cause of cancer-related deaths in men. Molecular imaging of PCa using targeted radiopharmaceuticals specifically to PCa cells promises accurate staging of primary disease, detection of localized and metastasized tumours, and helps predict the progression of the disease. Glutamate urea heterodimers have been popularly used as high-affinity small molecules in the binding pockets of popular and well-characterized PCa biomarker, prostate specific membrane antigen (PSMA).
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