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Ganguly P, Mukherji D, Junghans C, et al. Kirkwood-Buff Coarse-Grained Force Fields for Aqueous Solutions. J Chem Theory Comput. 2012;8(5):1802-7doi: 10.1021/ct3000958.
Ganguly, P., Mukherji, D., Junghans, C., & van der Vegt, N. F. (2012). Kirkwood-Buff Coarse-Grained Force Fields for Aqueous Solutions. Journal of chemical theory and computation, 8(5), 1802-7. https://doi.org/10.1021/ct3000958
Ganguly, Pritam, et al. "Kirkwood-Buff Coarse-Grained Force Fields for Aqueous Solutions." Journal of chemical theory and computation vol. 8,5 (2012): 1802-7. doi: https://doi.org/10.1021/ct3000958
Ganguly P, Mukherji D, Junghans C, van der Vegt NF. Kirkwood-Buff Coarse-Grained Force Fields for Aqueous Solutions. J Chem Theory Comput. 2012 May 08;8(5):1802-7. doi: 10.1021/ct3000958. Epub 2012 Apr 02. PMID: 26593671.
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J Chem Theory Comput. 2012 May 08;8(5):1802-7. doi: 10.1021/ct3000958. Epub 2012 Apr 02.

Kirkwood-Buff Coarse-Grained Force Fields for Aqueous Solutions.

Journal of chemical theory and computation

Pritam Ganguly, Debashish Mukherji, Christoph Junghans, Nico F A van der Vegt

Affiliations

  1. Center of Smart Interfaces, Technische Universität Darmstadt, Petersenstrasse 32, 64287 Darmstadt, Germany.
  2. Max-Planck Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
  3. Theory Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

PMID: 26593671 DOI: 10.1021/ct3000958

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.

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