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Molecular mechanical models for organic

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

✍ Piotr Cieplak; James Caldwell; Peter Kollman 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 145 KB

## Abstract We have developed a methodology to derive RESP charges for molecular mechanical models that include “lone 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