By R. M. Metzger (auth.), Professor Robert M. Metzger Ph.D. (eds.)

With the appearance of X-ray diffraction and crystal constitution decision in 1912 researchers in physics and chemistry all started investigating the matter of crystal co­ hesion, i. e. , at the query of what holds crystals jointly. The names of M. Born, E. Madelung, P. P. Ewald, F. Bloch, E. P. Wigner, and J. E. Mayer are, specifically, linked to the pre-1940 paintings at the solidarity of inorganic lattices. the appearance of electronic pcs introduced alongside nice advances within the exact knowing of ionic crystals, molecular crystals, and metals. The paintings of P. O. Lowdin and r A. I. Kitaigorodosky are seminal i those newer advances. This quantity is a set of expert experiences on a subset of the final challenge of crystal unity. it really is meant for researchers and complex scholars in solid-state chemistry and physics, and biochemistry. WILLIAMS stories at the mole­ cule-independent empirical parameters for dispersion and repulsion that specify, and will expect, the cohesive strength of impartial natural lattices. MOMANY applies related tactics to the conformational strength challenge and exhibits how they are often used for the pharmacological difficulties of polypeptide drug layout. METZGER makes use of quantum-mechanical molecule-dependent atom-in-molecule fees, dipole moments, and polarizabilities to check the unity of natural ionic (semiconducting) and par­ tially ionic (metallic) lattices. SILVERMAN emphasizes, with quantum-mechanical dimer calculations, the significance of dispersive interactions for the saw stacking modes in natural steel lattices.

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Extra resources for Crystal Cohesion and Conformational Energies

Example text

4. 3) is obvious, and all comments regarding the L-amino acid conformational preferences also pertain to the D-amino acids. Note that the preferred a-helix region now has positive

=+, 1jJ=-). The nota ti ons, (+) and (-) wi 11 be used throughout thi s work to i ndi ca te a general region in -1jJ space, favored by energetic criteria. Many X-ray structural studies have been carried out on peptides containing D-residues. Here we will give only a few structural results, choosing moderately large, flexible molecules in order to avoid the complications due to severe ring closure effects.

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The energy is in kcal/mole. 1. 34] -52 +48 72 -56 lj! -38 +42 -64 (w=162) -39 (wO=-173) (w 1=-175)

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