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PathInHydro, a Set of Machine Learning Models to Identify Unbinding Pathways of Gas Molecules in [NiFe] Hydrogenases.
J Chem Inf Model
January 2025
Institute of Chemistry, Technische Universität Berlin, Straße des 17. Juni 135, Berlin 10623, Germany.
Machine learning (ML) is a powerful tool for the automated data analysis of molecular dynamics (MD) simulations. Recent studies showed that ML models can be used to identify protein-ligand unbinding pathways and understand the underlying mechanism. To expedite the examination of MD simulations, we constructed PathInHydro, a set of supervised ML models capable of automatically assigning unbinding pathways for the dissociation of gas molecules from [NiFe] hydrogenases, using the unbinding trajectories of CO and H from [NiFe] hydrogenase as a training set.
View Article and Find Full Text PDFEnhanced safety and efficacy profile of CD40 antibody upon encapsulation in pHe-triggered membrane-adhesive nanoliposomes.
Nanomedicine (Lond)
January 2025
Department of Pharmaceutical Sciences, Eugene Applebaum College of Pharmacy and Health Sciences, Wayne State University, Detroit, MI, USA.
Aim: To develop pH (pHe)-triggered membrane adhesive nanoliposome (pHTANL) of CD40a to enhance anti-tumor activity in pancreatic cancer while reducing systemic toxicity.
Materials And Methods: A small library of nanoliposomes (NL) with various lipid compositions were synthesized to prepare pH (pHe)-triggered membrane adhesive nanoliposome (pHTANL). Physical and functional characterization of pHTANL-CD40a was performed via dynamic light scattering (DLS), Transmission Electron Microscopy (TEM), confocal microscopy, and flow cytometry.
Steroids and steroid-like compounds alter the ion permeability of phospholipid bilayers distinct interactions with lipids and interfacial water.
Phys Chem Chem Phys
January 2025
School of Chemistry and Molecular Biosciences, University of Queensland, St Lucia QLD 4072, Australia.
Steroids are organic compounds found in all forms of biological life. Besides their structural roles in cell membranes, steroids act as signalling molecules in various physiological processes and are used to treat inflammatory conditions. It has been hypothesised that in addition to their well-characterised genomic and non-genomic pathways, steroids exert their biological or pharmacological activities an indirect, nonreceptor-mediated membrane mechanism caused by steroid-induced changes to the physicochemical properties of cell membranes.
View Article and Find Full Text PDFChanges in upper airway airflow after rapid maxillary expansion considering normal craniofacial development as a factor: a retrospective study using computer fluid dynamics.
Eur J Orthod
December 2024
Department of General Surgery and Medical-Surgical Specialties, Section of Orthodontics, University of Catania, Policlinico Universitario 'Gaspare Rodolico-San Marco', Via Santa Sofia 78, 95123, Catania, Italy.
Background/objectives: Evidence suggests nasal airflow resistance reduces after rapid maxillary expansion (RME). However, the medium-term effects of RME on upper airway (UA) airflow characteristics when normal craniofacial development is considered are still unclear. This retrospective cohort study used computer fluid dynamics (CFD) to evaluate the medium-term changes in the UA airflow (pressure and velocity) after RME in two distinct age-based cohorts.
View Article and Find Full Text PDFUsing system dynamics modeling approach to strengthen health systems to combat cancer: a systematic literature review.
J Med Econ
January 2025
UNESCO-TWAS, The World Academy of Sciences, Trieste, Italy.
Aim: Dynamic cancer control is a current health system priority, yet methods for achieving it are lacking. This study aims to review the application of system dynamics modeling (SDM) on cancer control and evaluate the research quality.
Methods: Articles were searched in PubMed, Web of Science, and Scopus from the inception of the study to November 15th, 2023.
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