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By A. J. Hopfinger

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Additional resources for Conformational Properties of Macromolecules

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Schimmel and P. J . Flory, Proc. Nat. Acad. Sei. S. 58, 52 (1967). 10. J. D. Watson and F. H. C. Crick, Nature {London) 171, 737, 964 (1953); F. H. 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.

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 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. These charges are then considered to be point charges located at the geometric centers of atoms in the molecule (s). For these charges to be realistic they must reproduce all associated dipole moments of bonds and groups of atoms. There are m a n y different means of calculating the residual charges using q u a n t u m mechanical schemes.

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