## Abstract We report an approach for the determination of atomic monopoles of macromolecular systems using connectivity and geometry parameters alone. The method is appropriate also for the calculation of charge distributions based on the quantum mechanically determined wave function and does not
A Molecular Electrostatic Potential Bond Critical Point Model for Atomic and Group Electronegativities
β Scribed by Suresh, Cherumuttathu H.; Koga, Nobuaki
- Book ID
- 123622142
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 149 KB
- Volume
- 124
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
## Abstract The natural atomic orbital/point (NAOβPC) model originally developed to calculate molecular electrostatic potentials (MEPs) and multiple moments based on the AM1 wave function has been extended to PM3. As for AM1, NAOβPC/PM3 reproduces dipole moments calculated by the standard PM3 metho
## Abstract We present an approximation, which allows reduction of computational resources needed to explicitly incorporate electrostatic polarization into molecular simulations utilizing empirical force fields. The proposed method is employed to compute threeβbody energies of molecular complexes w
Hydrogen bonding, electrostatic, and polarization energies were computed for hydrogen-bonded complexes of HF with each of the 20 natural amino acids and also for certain complexes involving two amino acids each. The AM1 method was employed for the calculation of hydrogen bonding energies at the self