### Abstract

The aqueous solvation thermodynamics of cis- and trans-N-methylacetamide is studied by integral equation theories and molecular dynamics simulations and compared with Monte Carlo (Jorgensen, W. L.; Gao, J. J. Am. Chem. Soc. 1988, 110, 4212). Although the hypernetted chain (HNC) approximation is generally for polar system, the solvation free energy the fluctuation from the fluctuation (GF) approximation gives much better absolute solvation thermodynamics. With the atomic for the two conformers, the difference in energy the cis and trans conformers equals 1-2 kcal/mol from the HNC and GF approximation, in approximate agreement with the value of 2.2 kcal/mol from a Monte Carlo simulation with very similar parameters. The simpler superposition approximation introduced by Pettitt and Karplus (Chem. Phys. Lett. 1985, 121, 194) gives results for the relative solvation thermodynamics (cis versus trans conformers) that compare well with the more exact integral equation theories.

Original language | English (US) |
---|---|

Pages (from-to) | 2425-2434 |

Number of pages | 10 |

Journal | Journal of the American Chemical Society |

Volume | 113 |

Issue number | 7 |

State | Published - 1991 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Chemistry(all)

### Cite this

*Journal of the American Chemical Society*,

*113*(7), 2425-2434.

**Aqueous solvation of n-methylacetamide conformers : Comparison of simulations and integral equation theories.** / Yu, Hsiang Ai; Pettitt, B. Montgomery; Pettitt, Bernard.

Research output: Contribution to journal › Article

*Journal of the American Chemical Society*, vol. 113, no. 7, pp. 2425-2434.

}

TY - JOUR

T1 - Aqueous solvation of n-methylacetamide conformers

T2 - Comparison of simulations and integral equation theories

AU - Yu, Hsiang Ai

AU - Pettitt, B. Montgomery

AU - Pettitt, Bernard

PY - 1991

Y1 - 1991

N2 - The aqueous solvation thermodynamics of cis- and trans-N-methylacetamide is studied by integral equation theories and molecular dynamics simulations and compared with Monte Carlo (Jorgensen, W. L.; Gao, J. J. Am. Chem. Soc. 1988, 110, 4212). Although the hypernetted chain (HNC) approximation is generally for polar system, the solvation free energy the fluctuation from the fluctuation (GF) approximation gives much better absolute solvation thermodynamics. With the atomic for the two conformers, the difference in energy the cis and trans conformers equals 1-2 kcal/mol from the HNC and GF approximation, in approximate agreement with the value of 2.2 kcal/mol from a Monte Carlo simulation with very similar parameters. The simpler superposition approximation introduced by Pettitt and Karplus (Chem. Phys. Lett. 1985, 121, 194) gives results for the relative solvation thermodynamics (cis versus trans conformers) that compare well with the more exact integral equation theories.

AB - The aqueous solvation thermodynamics of cis- and trans-N-methylacetamide is studied by integral equation theories and molecular dynamics simulations and compared with Monte Carlo (Jorgensen, W. L.; Gao, J. J. Am. Chem. Soc. 1988, 110, 4212). Although the hypernetted chain (HNC) approximation is generally for polar system, the solvation free energy the fluctuation from the fluctuation (GF) approximation gives much better absolute solvation thermodynamics. With the atomic for the two conformers, the difference in energy the cis and trans conformers equals 1-2 kcal/mol from the HNC and GF approximation, in approximate agreement with the value of 2.2 kcal/mol from a Monte Carlo simulation with very similar parameters. The simpler superposition approximation introduced by Pettitt and Karplus (Chem. Phys. Lett. 1985, 121, 194) gives results for the relative solvation thermodynamics (cis versus trans conformers) that compare well with the more exact integral equation theories.

UR - http://www.scopus.com/inward/record.url?scp=0000111753&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000111753&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0000111753

VL - 113

SP - 2425

EP - 2434

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 7

ER -