TY - JOUR
T1 - Application of a universal solvation model to nucleic acid bases
T2 - Comparison of semiempirical molecular orbital theory, ab initio Hartree-Fock theory, and density functional theory
AU - Li, Jiabo
AU - Cramer, Christopher J.
AU - Truhlar, Donald G.
PY - 1999/4/5
Y1 - 1999/4/5
N2 - The free energies of solvation of six nucleic acid bases (adenine, cytosine, hypoxanthine, guanine, thymine, and uracil) in water and chloroform are calculated using CM2 class IV charges and SM5.42R atomic surface tensions. Using any of three approximations to the electronic wave function (AM1, Hartree-Fock, or DFT), we obtain good agreement with experiment for five cases where the experimental results are known for the partition coefficients between the two solvents. Decomposition of the solvation effects into bulk electrostatic contributions and first-solvation-shell effects shows that the partitioning is dominated by the former, and this illustrates the importance of using accurate partial atomic charges for modeling these molecules in aqueous solution. Copyright (C) 1999 Elsevier Science B.V. All rights reserved.
AB - The free energies of solvation of six nucleic acid bases (adenine, cytosine, hypoxanthine, guanine, thymine, and uracil) in water and chloroform are calculated using CM2 class IV charges and SM5.42R atomic surface tensions. Using any of three approximations to the electronic wave function (AM1, Hartree-Fock, or DFT), we obtain good agreement with experiment for five cases where the experimental results are known for the partition coefficients between the two solvents. Decomposition of the solvation effects into bulk electrostatic contributions and first-solvation-shell effects shows that the partitioning is dominated by the former, and this illustrates the importance of using accurate partial atomic charges for modeling these molecules in aqueous solution. Copyright (C) 1999 Elsevier Science B.V. All rights reserved.
KW - Continuum solvent
KW - Dipole moment
KW - Electrostatics
KW - Free energy of solvation
KW - Partial atomic charge
KW - Partition coefficient
KW - Polarizable solute
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U2 - 10.1016/S0301-4622(98)00228-2
DO - 10.1016/S0301-4622(98)00228-2
M3 - Article
C2 - 17030308
AN - SCOPUS:0032968445
VL - 78
SP - 147
EP - 155
JO - Biophysical Chemistry
JF - Biophysical Chemistry
SN - 0301-4622
IS - 1-2
ER -