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
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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Cited by
Bjelkmar, P., Larsson, P., Cuendet, M. A., Hess, B., & Lindahl, E. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct900549r · Cited by 1,303
Self-citationEntropy-Enthalpy Compensation: Role and Ramifications in Biomolecular Ligand Recognition and Design
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Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate
Raiteri, P., & Gale, J. D. (2010) · Journal of the American Chemical Society · doi:10.1021/ja108508k · Cited by 420
Best, R. B., & Mittal, J. (2010) · The Journal of Physical Chemistry B · doi:10.1021/jp108618d · Cited by 257
Jämbeck, J. P. M., & Lyubartsev, A. P. (2014) · The Journal of Physical Chemistry B · doi:10.1021/jp4111234 · Cited by 73
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
- OpenAlex
- W2077709135
- Cited by
- 332
- References
- 34
- FWCI
- 9.45
- Type
- journal article
- Language
- en
- Open access
- closed
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