Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions

Citations Over TimeTop 10% of 2012 papers

Abstract

We present an approach to systematically coarse-grain liquid mixtures using the fluctuation solution theory of Kirkwood and Buff in conjunction with the iterative Boltzmann inversion method. The approach preserves both the liquid structure at pair level and the dependence of solvation free energies on solvent composition within a unified coarse-graining framework. To test the robustness of our approach, we simulated urea-water and benzene-water systems at different concentrations. For urea-water, three different coarse-grained potentials were developed at different urea concentrations, in order to extend the simulations of urea-water mixtures up to 8 molar urea concentration. In spite of their inherent state point dependence, we find that the single-site models for urea and water are transferable in concentration windows of approximately 2 M. We discuss the development and application of these solvent models in coarse-grained biomolecular simulations.

Related Papers

• → Polar solvation dynamics of lysozyme from molecular dynamics studies(2012)5 cited
• → Performance of molecular dynamics simulation for predicting of solvation free energy of neutral solutes in methanol(2021)7 cited
• → Effects of molecular water models on Molecular Dynamic simulation of nanoflows(2009)
• → A New Semi-Explicit Solvation Model: Fast Physics for Better Results(2010)
• Analysis on Reasons for Affecting Urea Granularity(2004)