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Cited by 332

The DOI matches its Crossref record; 34 of the 34 references it cites were found in a registry or an index.

Hydration Thermodynamic Properties of Amino Acid Analogues: A Systematic Comparison of Biomolecular Force Fields and Water Models

Hess, Berk, van der Vegt, Nico F. A.·2006·The Journal of Physical Chemistry B
DOI 10.1021/jp0641029
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Abstract

We present an extensive study on hydration thermodynamic properties of analogues of 13 amino acid side chains at 298 K and 1 atm. The hydration free energies DeltaG, entropies DeltaS, enthalpies DeltaH, and heat capacities Deltac(P)() were determined for 10 combinations of force fields and water models. The statistical sampling was extended such that precisions of 0.3, 0.8, 0.8 kJ/mol and 25 J/(mol K) were reached for DeltaG, TDeltaS, DeltaH, and Deltac(P)(), respectively. The three force fields used in this study are AMBER99, GROMOS 53A6, and OPLS-AA; the five water models are SPC, SPC/E, TIP3P, TIP4P, and TIP4P-Ew. We found that the choice of water model strongly influences the accuracy of the calculated hydration entropies, enthalpies, and heat capacities, while differences in accuracy between the force fields are small. On the basis of an analysis of the hydrophobic analogues of the amino acid side chains, we discuss what properties of the water models are responsible for the observed discrepancies between computed and experimental values. The SPC/E water model performs best with all three biomolecular force fields.

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Metadata

Authors
Hess, B., & van der Vegt, N. F. A.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2006-08-16
Volume
110
Issue
35
Pages
17616-17626
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp0641029
OpenAlex
W2077709135
Cited by
332
References
34
FWCI
9.45
Type
journal article
Language
en
Open access
closed

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