The Kirkwood-Buff theory is a cornerstone of the statistical mechanics of liquids and solutions. It relates volume integrals over the radial distribution function, so-called Kirkwood-Buff integrals (KBIs), to particle number fluctuations and thereby to various macroscopic thermodynamic quantities such as the isothermal compressibility and partial molar volumes. Recently, the field has seen a strong revival with breakthroughs in the numerical computation of KBIs and applications to complex systems such as bio-molecules. One of the main emergent results is the possibility to use the finite volume KBIs as a tool to access finite volume thermodynamic quantities. The purpose of this Perspective is to shed new light on the latest developments and discuss future avenues.
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http://dx.doi.org/10.1063/5.0106162 | DOI Listing |
Int J Biol Macromol
January 2025
Institute of Chemistry and Center for Computing in Engineering and Science - CCES, Universidade Estadual de Campinas (UNICAMP), Brazil. Electronic address:
The β-glucosidase enzyme is a glycosyl hydrolase that breaks down the β-1,4 linkage of cellobiose. It is inhibited by glucose at high concentrations due to competitive inhibition. However, at lower glucose concentrations, the glucose-tolerant β-glucosidase from Humicola insolens (BGHI) undergoes stimulation.
View Article and Find Full Text PDFJ Comput Aided Mol Des
November 2024
School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, 110067, India.
The influence of polar, water-miscible organic solvents (POS) on protein structure, stability, and functional activity is a subject of significant interest and complexity. This study examines the effects of acetonitrile (ACN), a semipolar, aprotic solvent, on the solvation properties of blocked Ace-Gly-X-Gly-Nme tripeptides (where Ace and Nme stands for acetyl and N-methyl amide groups respectively and X is any amino acid) through extensive molecular dynamics simulations. Individual simulations were conducted for each peptide, encompassing five different ACN concentrations within the range of χ = 0.
View Article and Find Full Text PDFBMC Chem
September 2024
Pharmaceutical Analysis Research Center and Faculty of Pharmacy, Tabriz University of Medical Sciences, Tabriz, Iran.
Budesonide (BDS) a steroid-based anti-inflammatory drug widely prescribed for various diseases, has a low aqueous solubility. In this study, we investigated cosolvency approach to study the thermodynamic specifications related to the solubility of BDS at the temperature range of 293.2-313.
View Article and Find Full Text PDFJ Chem Phys
July 2024
Department of Chemistry, University of Michigan, 930 N. University Ave., Ann Arbor, Michigan 48109, USA.
Alcohol/alkane solutions widely used in chemical synthesis and as transportation fuels are highly non-ideal due to the nanoscale clustering of the amphiphilic alcohol molecules within the nonpolar alkanes. Besides impacting reactivity, such as combustion, non-ideal solutions are likely to exhibit unusual solvation dynamics on ultrafast time scales arising from the structurally heterogeneous nature of molecular-scale association. Using a convenient transition metal carbonyl vibrational probe [(C5H5)Mn(CO)3, CMT], linear absorption and nonlinear two-dimensional infrared (2D-IR) spectroscopy reveal composition-dependent solvation dynamics as reported by the frequency fluctuation correlation function in a series of ethanol/heptane solutions.
View Article and Find Full Text PDFJ Phys Chem B
May 2024
School of Transdisciplinary Innovations, Seoul National University, Seoul 08826, Republic of Korea.
Surfactant-free microemulsion (SFME) represents a class of fluid mixtures that can form microheterogeneous structures without detergents, offering an environmentally benign alternative to traditional microemulsions. However, the formation mechanism is still elusive. This work applies the Kirkwood-Buff theory to mixtures of alcohols, water, and -hexane to elucidate the SFME formation mechanism.
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