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Experiment-Guided Refinement of Milestoning Network.
J Chem Theory Comput
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Qingdao Institute for Theoretical and Computational Sciences, School of Chemistry and Chemical Engineering, Shandong University, Qingdao, Shandong 266237, P.R. China.
Milestoning is an efficient method for calculating rare event kinetics by constructing a continuous-time kinetic network that connects the reactant and product states. Its accuracy depends on both the quality of the underlying force fields and the trajectory sampling. The sampling error can be effectively controlled through various methods.
View Article and Find Full Text PDFQuantification of denitrification rate in shallow groundwater using the single-well, push-pull test technique.
J Contam Hydrol
January 2025
Environmental Science, School of Agriculture and Environment, Massey University, Private Bag 11 222, Palmerston North 4442, New Zealand.
Denitrification has been identified as a significant nitrate attenuation process in groundwater systems. Hence, accurate quantification of denitrification rates is consequently important for the better understanding and assessment of nitrate contamination of groundwater systems. There are, however, few studies that have investigated quantification of shallow groundwater denitrification rates using different analytical approaches or assuming different kinetic reaction models.
View Article and Find Full Text PDFUnravelling the cleavage-rate relationship from both the experimental and theoretical standpoint: The instance of fluorite dissolution.
J Colloid Interface Sci
January 2025
University of Zagreb, Faculty of Science, Department of Chemistry, Zagreb, HR-10000, Croatia.
The phenomenon of solid dissolution into a solution constitutes a fundamental aspect in both natural and industrial contexts. Nevertheless, its intricate nature at the microscale poses a significant challenge for precise quantitative characterization at a foundational level. In this work, the influence across three specific cleavage planes, namely (100), (111), and (110) on the dissolution kinetics of fluorite in aqueous environments was examined from both experimental and theoretical standpoints.
View Article and Find Full Text PDFFactor VIII Antibodies Demonstrate Type I or Type II Kinetics in Acquired Haemophilia A.
Haemophilia
January 2025
Katharine Dormandy Haemophilia and Thrombosis Unit, Royal Free Hospital, London, UK.
Background: Acquired haemophilia A (AHA) is an acquired bleeding disorder resulting from autoantibodies against Factor VIII (FVIII). Previous studies have reported differences in FVIII inhibitor kinetics (type I or type II) in AHA compared to severe haemophilia A.
Aim: To characterise inhibitor kinetics in AHA and evaluate the proportions displaying type I, II or indeterminate kinetics.
Integrating biomarkers for hemostatic disorders into computational models of blood clot formation: A systematic review.
Math Biosci Eng
December 2024
Laboratory of Optimization, Design, and Advanced Control, School of Chemical Engineering, Universidade Estadual de Campinas, Campinas, São Paulo, Brazil.
In the pursuit of personalized medicine, there is a growing demand for computational models with parameters that are easily obtainable to accelerate the development of potential solutions. Blood tests, owing to their affordability, accessibility, and routine use in healthcare, offer valuable biomarkers for assessing hemostatic balance in thrombotic and bleeding disorders. Incorporating these biomarkers into computational models of blood coagulation is crucial for creating patient-specific models, which allow for the analysis of the influence of these biomarkers on clot formation.
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