By A. J. Hopfinger
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Extra resources for Conformational Properties of Macromolecules
Example text
5 O(sp) HI. Nonbonded Potential Functions 47 48 2. 00 0 Aromatic H· · -Aromatic H I I 1 Aromatic H· · -Aliphatic H Aliphatic H- · -Aliphatic H a The parameters for the H- · Ή function are the least reliable of those reported in this table. The nature of the H---H interaction probably varies with the type of atom(s) to which each of the H's are bonded. We report a number of Btj for various minimum energy distances and roughly designate which functions should be used for particular hydrogens. 2. 4) which introduces a shape dependence into the function.
T a b l e 2-5 lists some bond and/or group moments. 50 2. 5] (2-16) where e is the apparent bulk dielectric due to the molecular environment, to be discussed in greater length shortly. T h e total electrostatic energy DT by this technique is £>T = J 2 2DtJ (2-17) where n is the n u m b e r of distinct bonds in the macromolecule. 65 B. C a l c u l a t i o n of R e s i d u a l C h a r g e s T h e second means of computing the electrostatic energy depends upon being able to compute the actual set of residual charges residing on the atoms composing the molecule.
T h e attractive term, — 2(R0IRij)6, is rigorously derived for a pair of identical spherically symmetrical and chemically saturated molecules, while the repulsive term, (RQ/RU)12, is a "useful approximation" for the shape of repulsion which cannot be rigorously derived. T h e attractive term arises from an attraction between mutually induced fluctuating dipoles (distortion of electron orbitals) in the two freely rotating molecules. Notice that induced quadrupole and octupole moments are neglected.