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) …
Successive parameterizations of the GROMOS force field have been used successfully to simulate biomolecular systems over a long period of time. The continuing expansion of …
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 …
S Weerasinghe, PE Smith - The Journal of chemical physics, 2003 - pubs.aip.org
A force field for the simulation of mixtures of sodium chloride and water is described. The model is specifically designed to reproduce the experimentally determined Kirkwood–Buff …
M Fyta, RR Netz - The Journal of chemical physics, 2012 - pubs.aip.org
Using molecular dynamics (MD) simulations in conjunction with the SPC/E water model, we optimize ionic force-field parameters for seven different halide and alkali ions, considering a …
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 …
Abstract The Kirkwood-Buff (KB) theory provides a rigorous framework to predict thermodynamic properties of isotropic liquids from the microscopic structure. Several …
J Milzetti, D Nayar… - The Journal of Physical …, 2018 - ACS Publications
The computation of Kirkwood–Buff integrals (KBIs) using molecular simulations of closed systems is challenging due to finite system-size effects. One of the problems involves the …
S Weerasinghe, PE Smith - The Journal of Physical Chemistry B, 2005 - ACS Publications
A force field for the simulation of methanol and aqueous methanol mixtures is presented. The force field was specifically designed to reproduce the experimental Kirkwood− Buff …