Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties
Тип публикации: Journal Article
Дата публикации: 2004-02-10
scimago Q1
wos Q2
БС1
SJR: 0.933
CiteScore: 6.5
Impact factor: 4.8
ISSN: 01928651, 1096987X
PubMed ID:
14978711
General Chemistry
Computational Mathematics
Краткое описание
In this article we compare different force fields that are widely used (Gromacs, Charmm‐22/x‐Plor, Charmm‐27, Amber‐1999, OPLS‐AA) in biophysical simulations containing aqueous NaCl. We show that the uncertainties of the microscopic parameters of, in particular, sodium, and, to a lesser extent, chloride, translate into large differences in the computed radial‐distribution functions. This uncertainty reflect the incomplete experimental knowledge of the structural properties of ionic aqueous solutions at finite molarity. We discuss possible implications on the computation of potential of mean force and effective potentials. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 678–689, 2004
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Patra M., Lovell J. F. Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties // Journal of Computational Chemistry. 2004. Vol. 25. No. 5. pp. 678-689.
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Patra M., Lovell J. F. Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties // Journal of Computational Chemistry. 2004. Vol. 25. No. 5. pp. 678-689.
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TY - JOUR
DO - 10.1002/jcc.10417
UR - https://onlinelibrary.wiley.com/doi/10.1002/jcc.10417
TI - Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties
T2 - Journal of Computational Chemistry
AU - Patra, Michael
AU - Lovell, Jonathan F.
PY - 2004
DA - 2004/02/10
PB - Wiley
SP - 678-689
IS - 5
VL - 25
PMID - 14978711
SN - 0192-8651
SN - 1096-987X
ER -
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@article{2004_Patra,
author = {Michael Patra and Jonathan F. Lovell},
title = {Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties},
journal = {Journal of Computational Chemistry},
year = {2004},
volume = {25},
publisher = {Wiley},
month = {feb},
url = {https://onlinelibrary.wiley.com/doi/10.1002/jcc.10417},
number = {5},
pages = {678--689},
doi = {10.1002/jcc.10417}
}
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Patra, Michael, and Jonathan F. Lovell. “Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties.” Journal of Computational Chemistry, vol. 25, no. 5, Feb. 2004, pp. 678-689. https://onlinelibrary.wiley.com/doi/10.1002/jcc.10417.