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Calculation of Chloroform/Water Partition Coefficients for the N-Methylated Nucleic Acid Bases

✍ Scribed by Eksterowicz, John E.; Miller, Jennifer L.; Kollman, Peter A.

Book ID
121301476
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
121 KB
Volume
101
Category
Article
ISSN
0022-3654

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Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases
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## Abstract We have developed a methodology to derive RESP charges for molecular mechanical models that include β€œlone pairs” on lone‐pair donor sites and atom‐centered polarizabilities. This approach uses a very high level __ab initio__ cc‐pVTZ basis set,1 where the multipole moments of the molecul