Cosolvent effects on protein stability
Proteins are marginally stable, and the folding/unfolding equilibrium of proteins in aqueous
solution can easily be altered by the addition of small organic molecules known as …
solution can easily be altered by the addition of small organic molecules known as …
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) …
simple binding models. More recently, a renewed interest in the use of Kirkwood–Buff (KB) …
Development of a force field for the simulation of single-chain proteins and protein–protein complexes
The accuracy of atomistic physics-based force fields for the simulation of biological
macromolecules has typically been benchmarked experimentally using biophysical data …
macromolecules has typically been benchmarked experimentally using biophysical data …
Simulation of osmotic pressure in concentrated aqueous salt solutions
Accurate force fields are critical for meaningful simulation studies of highly concentrated
electrolytes. The ion models that are widely used in biomolecular simulations do not …
electrolytes. The ion models that are widely used in biomolecular simulations do not …
Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation
Density, self-diffusion coefficient, and shear viscosity of pure liquid water are predicted for
temperatures between 280 and 373 K by molecular dynamics simulation and the Green …
temperatures between 280 and 373 K by molecular dynamics simulation and the Green …
Molecular mechanism for the preferential exclusion of TMAO from protein surfaces
DR Canchi, P Jayasimha, DC Rau… - The Journal of …, 2012 - ACS Publications
Trimethylamine N-oxide (TMAO) is a naturally occurring protecting osmolyte that stabilizes
the folded state of proteins and also counteracts the destabilizing effect of urea on protein …
the folded state of proteins and also counteracts the destabilizing effect of urea on protein …
Convergence of sampling Kirkwood–Buff integrals of aqueous solutions with molecular dynamics simulations
P Ganguly, NFA van der Vegt - Journal of chemical theory and …, 2013 - ACS Publications
We discuss two methods for calculating Kirkwood–Buff integrals (KBIs) of aqueous cosolvent
solutions from molecular simulations. The first method is based on computing running …
solutions from molecular simulations. The first method is based on computing running …
Transport properties of binary Lennard-Jones mixtures: Insights from entropy scaling and conformal solution theory
The relation of transport properties and the molecular interactions in binary mixtures was
studied. The self-diffusion coefficient, Maxwell–Stefan as well as Fickian mutual diffusion …
studied. The self-diffusion coefficient, Maxwell–Stefan as well as Fickian mutual diffusion …
Reduced native state stability in crowded cellular environment due to protein–protein interactions
The effect of cellular crowding environments on protein structure and stability is a key issue
in molecular and cellular biology. The classical view of crowding emphasizes the volume …
in molecular and cellular biology. The classical view of crowding emphasizes the volume …
Influence of dispersive long-range interactions on transport and excess properties of simple mixtures
The influence of dispersive long-range interactions on liquid bulk phase transport and
excess properties of six binary Lennard–Jones (LJ) mixtures was studied by molecular …
excess properties of six binary Lennard–Jones (LJ) mixtures was studied by molecular …