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Literature DB >> 15260772

A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions.

Abstract

A force field for the simulation of aqueous guanidinium chloride solutions is presented. The force field was parametrized to reproduce the experimental density and Kirkwood-Buff integrals as a function of composition. Consequently, a reasonable description of the salt activity is obtained. The model also performs well for other properties such as the relative permittivity and enthalpy of mixing. (c) 2004 American Institute of Physics.

Entities: Chemical

Year: 2004 PMID： 15260772 DOI： 10.1063/1.1768938

Source DB: PubMed Journal: J Chem Phys ISSN： 0021-9606 Impact factor: 3.488

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Cited

19 in total

1. A Kirkwood-Buff force field for the aromatic amino acids.

Authors: Elizabeth A Ploetz; Paul E Smith
Journal: Phys Chem Chem Phys Date: 2011-09-19 Impact factor: 3.676

2. Quantitative assessments of the distinct contributions of polypeptide backbone amides versus side chain groups to chain expansion via chemical denaturation.

Authors: Alex S Holehouse; Kanchan Garai; Nicholas Lyle; Andreas Vitalis; Rohit V Pappu
Journal: J Am Chem Soc Date: 2015-02-23 Impact factor: 15.419

Review 3. Recent applications of Kirkwood-Buff theory to biological systems.

Authors: Veronica Pierce; Myungshim Kang; Mahalaxmi Aburi; Samantha Weerasinghe; Paul E Smith
Journal: Cell Biochem Biophys Date: 2007-11-28 Impact factor: 2.194

4. Kirkwood-Buff analysis of aqueous N-methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fields.

Authors: Bin Lin; Pedro E M Lopes; Benoît Roux; Alexander D MacKerell
Journal: J Chem Phys Date: 2013-08-28 Impact factor: 3.488

5. Molecular mechanism for the preferential exclusion of TMAO from protein surfaces.

Authors: Deepak R Canchi; Pruthvi Jayasimha; Donald C Rau; George I Makhatadze; Angel E Garcia
Journal: J Phys Chem B Date: 2012-10-01 Impact factor: 2.991

6. Probing the Action of Chemical Denaturant on an Intrinsically Disordered Protein by Simulation and Experiment.

Authors: Wenwei Zheng; Alessandro Borgia; Karin Buholzer; Alexander Grishaev; Benjamin Schuler; Robert B Best
Journal: J Am Chem Soc Date: 2016-09-01 Impact factor: 15.419

7. Nonadditive empirical force fields for short-chain linear alcohols: methanol to butanol. Hydration free energetics and Kirkwood-Buff analysis using charge equilibration models.

Authors: Yang Zhong; Sandeep Patel
Journal: J Phys Chem B Date: 2010-09-02 Impact factor: 2.991