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.

Download full-text PDF

Source
http://dx.doi.org/10.1063/1.3660205DOI Listing

Publication Analysis

Top Keywords

binding energy
8
free energy
8
energy solute
8
solute
6
communication regularizing
4
regularizing binding
4
energy
4
energy distributions
4
distributions thermodynamics
4
thermodynamics hydration
4

Similar Publications

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 PDF

Highly sensitive surface-enhanced Raman scattering detection of adenosine triphosphate based on core-satellite assemblies.

Anal 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 PDF

Role of transforming growth factor-β1 in regulating adipocyte progenitors.

Sci 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 PDF

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 PDF

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.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!