NDLI: A Kirkwood-Buff Force Field for the Aromatic Amino Acids

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A Kirkwood-Buff Force Field for the Aromatic Amino Acids

Content Provider	PubMed Central
Author	Ploetz, Elizabeth A. Smith, Paul E.
Copyright Year	2011
Abstract	In a continuation of our efforts to develop a united atom non-polarizable protein force field based upon the solution theory of Kirkwood and Buff i.e., the Kirkwood-Buff Force Field (KBFF) approach, we present KBFF models for the side chains of phenylalanine, tyrosine, tryptophan, and histidine, including both tautomers of neutral histidine and doubly-protonated histidine. The force fields were specifically designed to reproduce the thermodynamic properties of mixtures over the full composition range in an attempt to provide an improved description of intermolecular interactions. The models were developed by careful parameterization of the solution phase partial charges to reproduce the experimental Kirkwood-Buff integrals for mixtures of solutes representative of the amino acid sidechains in solution. The KBFF parameters and simulated thermodynamic and structural properties are presented for the following eleven binary mixtures: benzene + methanol, benzene + toluene, toluene + methanol, toluene + phenol, toluene + p-cresol, pyrrole + methanol, indole + methanol, pyridine + methanol, pyridine + water, histidine + water, and histidine hydrochloride + water. It is argued that the present approach and models provide a reasonable description of intermolecular interactions which ensures that the required balance between solute-solute, solute-solvent, and solvent-solvent distributions is obtained.
Related Links	http://dx.doi.org/10.1039/c1cp21883b
Ending Page	18167
Page Count	14
Starting Page	18154
File Format	PDF
ISSN	14639076
e-ISSN	14639084
Journal	Physical chemistry chemical physics : PCCP
Issue Number	40
Volume Number	13
Language	English
Publisher Date	2011-01-01
Access Restriction	Open
Subject Keyword	Physical and Theoretical Chemistry Physics and Astronomy(all) Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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