The high-energy tail of the distribution of solute-solvent interaction energies is poorly characterized for condensed systems, but this tail region is of principal interest in determining the excess free energy of the solute. We introduce external fields centered on the solute to modulate the short-range repulsive interaction between the solute and solvent. This regularizes the binding energy distribution and makes it easy to calculate the free energy of the solute with the field. Together with the work done to apply the field in the presence and absence of the solute, we calculate the excess chemical potential of the solute. We present the formal development of this idea and apply it to study liquid water.
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http://dx.doi.org/10.1063/1.3660205 | DOI Listing |
Proteins
January 2025
Department of Biosciences and Bioengineering, Indian Institute of Technology Bombay, Mumbai, India.
Vector-borne diseases pose a severe threat to human life, contributing significantly to global mortality. Understanding the structure-function relationship of the vector proteins is pivotal for effective insecticide development due to their involvement in drug resistance and disease transmission. This study reports the structural and dynamic features of D1-like dopamine receptors (DARs) in disease-causing mosquito species, such as Aedes aegypti, Culex quinquefasciatus, Anopheles gambiae, and Anopheles stephensi.
View Article and Find Full Text PDFAnal Methods
November 2017
Lab of Biosystem and Microanalysis, State Key Laboratory of Bioreactor Engineering, East China University of Science and Technology, Shanghai, 200237, China.
As an important small molecule, adenosine triphosphate (ATP) plays an important role in the regulation of cell metabolism and supplies energy for various biochemical reactions in organisms. We herein developed a sensitive surface-enhanced Raman scattering (SERS) biosensor for highly specific detection of ATP using core-satellite assemblies. To construct the aptamer-based biosensor, a known ATP binding aptamer was divided into two segments.
View Article and Find Full Text PDFSci Rep
January 2025
Research Center for Pre-Disease Science, Faculty of Education and Research Promotion, University of Toyama, Toyama, 930-0194, Japan.
Adipose tissue (AT) metabolism involves coordinating various cells and cellular processes to regulate energy storage, release, and overall metabolic homeostasis. Therein, macrophage and its cytokine are important in controlling tissue homeostasis. Among cytokines, the role of transforming growth factor-β1 (Tgf-β1), a cytokine abundantly expressed in CD206 M2-like macrophage and correlated with the expansion of AT and fibrosis, in AT metabolism, remains unknown.
View Article and Find Full Text PDFSci Rep
January 2025
Industrial Biotechnology, Atta-ur-Rahman School of Applied Biosciences, National University of Sciences and Technology, Islamabad, Pakistan.
This study investigates a nanoparticle-based doxycycline (DOX) delivery system targeting cervical cancer cells via the CD44 receptor. Molecular docking revealed a strong binding affinity between hyaluronic acid (HA) and CD44 (binding energy: -7.2 kJ/mol).
View Article and Find Full Text PDFNat Commun
January 2025
Department of Environment, Zhejiang University of Technology, Hangzhou, 310014, China.
The generation of radicals through photo-Fenton-like reactions demonstrates significant potential for remediating emerging organic contaminants (EOCs) in complex aqueous environments. However, the excitonic effect, induced by Coulomb interactions between photoexcited electrons and holes, reduces carrier utilization efficiency in these systems. In this study, we develop Cu single-atom-loaded covalent organic frameworks (Cu/COFs) as models to modulate excitonic effects.
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