By A. J. Hopfinger
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Additional info for Conformational Properties of Macromolecules
T h e attractive term coefficients Atj in Eq. (2-7) can be determined by applying the Slater-Kirkwood equation (5) in a slightly modified form as first suggested by Scott and Scheraga (6a); where Cu - (α,/iO " 2 + ( « , / Ο m (2-9) In these expressions m is the electron mass, e the electronic charge, ctt the atomic polarizability, and Neff a correction factor which is supposed to take 46 2. Conformational Energies and Potential Functions into account the nature, strengths, and orientations of the chemical bonds to which the pair of atoms belong.
C. Crick and J . D. Watson, Proc. Roy. Soc. London A223, 80 (1954). 11. I. M. Klotz, "Handbook of Biochemistry" (H. A. ). Chem. , Cleveland, Ohio, 1968. Chapter 2 | Conformational Energies and Potential Functions I. I n t r o d u c t i o n In this chapter we attempt to characterize the origin, nature, and magnitude of the forces which dictate the conformation of macromolecules and, for that matter, molecules in general. It should be clear that a complete ab initio q u a n t u m mechanical approach is out of the question for all but the simplest molecules such as HC1, H 2 , etc.
T h u s there must be some characteristic energy associated with the charge distribution within the molecule which is dependent upon the molecular conformation. T h e electro static energy is the major contribution to correct the nonbonded potential functions to take into account the fact that the nonbonded interactions occur between atoms or groups of atoms which are p a r t of a molecule (s). , H e , C 0 2 , etc). T h u s , when we include electrostatic energy contributions we account for the chemical bonding topology of the molecule.
Conformational Properties of Macromolecules by A. J. Hopfinger