Theoretical determination of the solvation free energy in water and chloroform of the nucleic acid bases

Modesto Orozco; Carles Colominas; Francisco J. Luque

doi:10.1016/0301-0104(96)00112-7

Theoretical determination of the solvation free energy in water and chloroform of the nucleic acid bases

Modesto Orozco^*
, Carles Colominas
, Francisco J. Luque

^*Corresponding author for this work

Research output: Indexed journal article › Article › peer-review

39 Citations (Scopus)

Abstract

The free energy of solvation in H₂O and CHCl₃ of the N-methyl derivatives of the five nucleic acid bases has been determined from self-consistent reaction field (SCRF) calculations and free energy perturbation (FEP) simulations. Theoretical estimates of the respective water/chloroform partition coefficients (log P) were determined from the solvation free energies in the two solvents. Comparison of the results with experimental data suggests a reliable estimation of the free energies of solvation for the nucleic acid bases.

Original language	English
Pages (from-to)	19-29
Number of pages	11
Journal	Chemical Physics
Volume	209
Issue number	1
DOIs	https://doi.org/10.1016/0301-0104(96)00112-7
Publication status	Published - 1 Sept 1996
Externally published	Yes

Keywords

Hydration free-energies
Mst-scrf calculations
Aqueous-solution
Electrostatic interaction
Partition-coefficients
Neutral molecules
Nucleotide bases
Continuum model
Organic solutes
Solvent

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10.1016/0301-0104(96)00112-7

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title = "Theoretical determination of the solvation free energy in water and chloroform of the nucleic acid bases",

abstract = "The free energy of solvation in H2O and CHCl3 of the N-methyl derivatives of the five nucleic acid bases has been determined from self-consistent reaction field (SCRF) calculations and free energy perturbation (FEP) simulations. Theoretical estimates of the respective water/chloroform partition coefficients (log P) were determined from the solvation free energies in the two solvents. Comparison of the results with experimental data suggests a reliable estimation of the free energies of solvation for the nucleic acid bases.",

keywords = "Hydration free-energies, Mst-scrf calculations, Aqueous-solution, Electrostatic interaction, Partition-coefficients, Neutral molecules, Nucleotide bases, Continuum model, Organic solutes, Solvent",

author = "Modesto Orozco and Carles Colominas and Luque, \{Francisco J.\}",

note = "Funding Information: modified to perform this work, and to Dr. W.L. Jorgensen for a copy of BOSS3.4 computer program. This work was supported by the Centre de Super-computaci6 de Catalunya (CESCA, Mol. Recog. Project) and by the Spanish DGICYT (PB93-0779 and PB94-0940). We thank R. Rycroft for helpful assistance in the preparation of the manuscript.",

year = "1996",

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doi = "10.1016/0301-0104(96)00112-7",

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journal = "Chemical Physics",

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T1 - Theoretical determination of the solvation free energy in water and chloroform of the nucleic acid bases

AU - Orozco, Modesto

AU - Colominas, Carles

AU - Luque, Francisco J.

N1 - Funding Information: modified to perform this work, and to Dr. W.L. Jorgensen for a copy of BOSS3.4 computer program. This work was supported by the Centre de Super-computaci6 de Catalunya (CESCA, Mol. Recog. Project) and by the Spanish DGICYT (PB93-0779 and PB94-0940). We thank R. Rycroft for helpful assistance in the preparation of the manuscript.

PY - 1996/9/1

Y1 - 1996/9/1

N2 - The free energy of solvation in H2O and CHCl3 of the N-methyl derivatives of the five nucleic acid bases has been determined from self-consistent reaction field (SCRF) calculations and free energy perturbation (FEP) simulations. Theoretical estimates of the respective water/chloroform partition coefficients (log P) were determined from the solvation free energies in the two solvents. Comparison of the results with experimental data suggests a reliable estimation of the free energies of solvation for the nucleic acid bases.

AB - The free energy of solvation in H2O and CHCl3 of the N-methyl derivatives of the five nucleic acid bases has been determined from self-consistent reaction field (SCRF) calculations and free energy perturbation (FEP) simulations. Theoretical estimates of the respective water/chloroform partition coefficients (log P) were determined from the solvation free energies in the two solvents. Comparison of the results with experimental data suggests a reliable estimation of the free energies of solvation for the nucleic acid bases.

KW - Hydration free-energies

KW - Mst-scrf calculations

KW - Aqueous-solution

KW - Electrostatic interaction

KW - Partition-coefficients

KW - Neutral molecules

KW - Nucleotide bases

KW - Continuum model

KW - Organic solutes

KW - Solvent

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U2 - 10.1016/0301-0104(96)00112-7

DO - 10.1016/0301-0104(96)00112-7

M3 - Article

AN - SCOPUS:84962406892

SN - 0301-0104

VL - 209

SP - 19

EP - 29

JO - Chemical Physics

JF - Chemical Physics

IS - 1

ER -

Theoretical determination of the solvation free energy in water and chloroform of the nucleic acid bases

Abstract

Keywords

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