Recent applications of Kirkwood–Buff theory to biological systems

V Pierce, M Kang, M Aburi, S Weerasinghe… - Cell biochemistry and …, 2008 - Springer
The effect of cosolvents on biomolecular equilibria has traditionally been rationalized using
simple binding models. More recently, a renewed interest in the use of Kirkwood–Buff (KB) …

Smart polymers for soft materials: from solution processing to organic solids

D Mukherji, K Kremer - Polymers, 2023 - mdpi.com
Polymeric materials are ubiquitous in our everyday life, where they find a broad range of
uses—spanning across common household items to advanced materials for modern …

Universal kinetic solvent effects in acid-catalyzed reactions of biomass-derived oxygenates

TW Walker, AK Chew, H Li, B Demir… - Energy & …, 2018 - pubs.rsc.org
The rates of Brønsted-acid-catalyzed reactions of ethyl tert-butyl ether, tert-butanol,
levoglucosan, 1, 2-propanediol, fructose, cellobiose, and xylitol were measured in solvent …

Arginine and the Hofmeister series: the role of ion–ion interactions in protein aggregation suppression

CP Schneider, D Shukla, BL Trout - The Journal of Physical …, 2011 - ACS Publications
l-Arginine hydrochloride is a very important aggregation suppressor for which there has
been much attention given regarding elucidating its mechanism of action. Little …

A Kirkwood-Buff derived force field for aqueous alkali halides

MB Gee, NR Cox, Y Jiao, N Bentenitis… - Journal of chemical …, 2011 - ACS Publications
A classical nonpolarizable force field is presented for the simulation of aqueous alkali halide
solutions (MX), where M= Li+, Na+, K+, Rb+, and Cs+ and X= F–, Cl–, Br–, and I–, and their …

Finite-size effects of Kirkwood–Buff integrals from molecular simulations

N Dawass, P Krüger, SK Schnell, D Bedeaux… - Molecular …, 2018 - Taylor & Francis
The modelling of thermodynamic properties of liquids from local density fluctuations is
relevant to many chemical and biological processes. The Kirkwood–Buff (KB) theory …

Trimethylamine N‐oxide influence on the backbone of proteins: An oligoglycine model

CY Hu, GC Lynch, H Kokubo… - … : Structure, Function, and …, 2010 - Wiley Online Library
The study of organic osmolytes has been pivotal in demonstrating the role of solvent effects
on the protein backbone in the folding process. Although a thermodynamic description of the …

Mixing Thermodynamics and Flory–Huggins Interaction Parameter of Polyethylene Oxide/Polyethylene Oligomeric Blends from Kirkwood–Buff Theory and Molecular …

F Venetsanos, SD Anogiannakis… - Macromolecules, 2022 - ACS Publications
In this study, we conduct a full thermodynamic analysis of polyethylene oxide/polyethylene
oligomeric blends, building on the methodology introduced by Petris et al.[J. Phys. Chem. B …

Preferential Solvation Phenomena as Solute-Induced Structure-Making/Breaking Processes: Linking Thermodynamic Preferential Interaction Parameters to …

AA Chialvo - The Journal of Physical Chemistry B, 2024 - ACS Publications
In this work, we identify the explicit macroscopic-to-microscopic rigorous links between
existing thermodynamic preferential interaction parameters Γ Q α Q β (χ i) and …

Molecular computations of preferential interaction coefficients of proteins

D Shukla, C Shinde, BL Trout - The Journal of Physical Chemistry …, 2009 - ACS Publications
Estimation of the thermodynamic properties of proteins in mixed solvents is crucial for
understanding the effect of cosolvents on rates and equilibrium constants of reactions …