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How To Correct Erroneous Symmetry-Breaking in Coarse-Grained Constant-pH Simulations.
J Chem Theory Comput
January 2025
Institute for Computational Physics, University of Stuttgart, Allmandring 3, Stuttgart 70569, Germany.
The constant-pH Monte Carlo method is a popular algorithm to study acid-base equilibria in coarse-grained simulations of charge regulating soft matter systems including weak polyelectrolytes and proteins. However, the method suffers from systematic errors in simulations with explicit ions, which lead to a symmetry-breaking between chemically equivalent implementations of the acid-base equilibrium. Here, we show that this artifact of the algorithm can be corrected a-posteriori by simply shifting the pH-scale.
View Article and Find Full Text PDFHeterogeneous Frustrated Lewis Pair Catalysts: Rational Structure Design and Mechanistic Elucidation Based on Intrinsic Properties of Supports.
Acc Chem Res
January 2025
The Wolfson Catalysis Centre, Department of Chemistry, University of Oxford, Oxford OX1 3QR, U.K.
ConspectusThe discovery of reversible hydrogenation using metal-free phosphoborate species in 2006 marked the official advent of frustrated Lewis pair (FLP) chemistry. This breakthrough revolutionized homogeneous catalysis approaches and paved the way for innovative catalytic strategies. The unique reactivity of FLPs is attributed to the Lewis base (LB) and Lewis acid (LA) sites either in spatial separation or in equilibrium, which actively react with molecules.
View Article and Find Full Text PDFAssociation of elevated albumin-corrected anion gap with all-cause mortality risk in atrial fibrillation: a retrospective study.
BMC Cardiovasc Disord
January 2025
Department of Cardiovascular Diseases, The Second Affiliated Hospital of Anhui Medical University, 678 Furong Road, Hefei, 230601, Anhui, China.
Background: Compared to the conventional anion gap, the albumin-corrected anion gap (ACAG) offers a more precise measure of acid-base imbalance, providing superior prognostic insight. However, the prognostic relevance of ACAG in individuals of atrial fibrillation (AF) remains insufficiently explored. This research seeks to evaluate the correlation between ACAG levels and mortality risk in individuals with AF.
View Article and Find Full Text PDFAssociation between albumin corrected anion gap and in-hospital mortality in critically ill patients with chronic obstructive pulmonary disease.
Ther Adv Respir Dis
January 2025
Department of Respiratory and Critical Care Medicine, The First Affiliated Hospital of Chongqing Medical University, No. 1 Youyi Road, Yuzhong, Chongqing 400016, China.
Background: The relationship between albumin-corrected anion gap (ACAG) and in-hospital mortality in critically ill patients with COPD remains unclear.
Objective: This study investigated the association between ACAG levels and the risk of in-hospital mortality in critically ill patients with COPD.
Design: A retrospective cohort study.
Discovery of a Potent Triazole-Based Reversible Targeted Covalent Inhibitor of Cruzipain.
ACS Med Chem Lett
January 2025
Sustainable Chemistry for Metals and Molecules, Department of Chemistry, KU Leuven, Leuven 3000, Belgium.
Cruzipain (CZP) is an essential cysteine protease of , the etiological agent of Chagas disease, and a promising druggable target. To date, no CZP inhibitors have reached clinical use, with research efforts mostly hampered by insufficient potency, limited target selectivity or lack of bioactivity translation from the isolated enzyme to the parasite in cellular environments. In this study, we report the design of , a 1,2,3-triazole-based targeted covalent inhibitor with nanomolar potency (IC = 28 nM) and null inhibition of human cathepsin L.
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