An empirical force field. II. Crystalline alkanes

The EFF'93 force field is used to study crystalline alkanes. In addition to detailed molecular geometries, the sublimation enthalpy, heat capacity, and lattice vibrations for a number of saturated hydrocarbons are reported and compared with experiment. © 1995 by John Wiley & Sons, Inc.     

Classification of polynomial translation hypersurfaces of finite type

In this paper we prove that any hypersurface in Eⁿ⁺¹ of the form where P ₁ is a polynomial of degree ≥2 and P ₂, ... , P _n are functions such that P _i ^′ P _i ^″ = 0 somewhere for all i = 2, ... , n, is of infinite type. As a consequence, we deduce that a polynomial translation hypersurface in Eⁿ⁺¹, i. e. a hypersurface of the above form where P ₁, ... , P _n are polynomials, is of finite type if and only if it is a hyperplane. This provides some partial solutions to a problem of B. Y. Chen [C3].     

Totally real submanifolds in satisfying Chen's equality

In this paper, we study 3-dimensional totally real submanifolds of . If this submanifold is contained in some 5-dimensional totally geodesic , then we classify such submanifolds in terms of complex curves in lifted via the Hopf fibration . We also show that such submanifolds always satisfy Chen's equality, i.e. , where for every . Then we consider 3-dimensional totally real submanifolds which are linearly full in and which satisfy Chen's equality. We classify such submanifolds as tubes of radius in the direction of the second normal space over an almost complex curve in .

     

An improved empirical force field for saturated hydrocarbons

A new molecular mechanics force field for alkanes is presented. The force field aims to eliminate some identified failures of the well-known MM2 force field. The new energy function gives an improved prediction of the rotational barriers of highly congested molecules, a better calculation of short nonbonded contacts, and the correct reproduction of bond elongation in small torsion angles. The calculation of sublimation enthalpies is also improved. The standard deviation of the formation enthalpies for a set of 54 compounds is 0.63 kcal/mol; this compares with the reported value of 0.42 calculated with MM2 and MM3 for different sets. The force field parameters were obtained using a least squares method.     

Alternative explanation of stiffening in cross-linked semiflexible networks

Strain stiffening of filamentous protein networks is explored by means of a finite strain analysis of a two-dimensional network model of cross-linked semiflexible filaments. The results show that stiffening is caused by nonaffine network rearrangements that govern a transition from a bending-dominated response at small strains to a stretching-dominated response at large strains. Filament undulations, which are key in the existing explanation of stiffening, merely postpone the transition.     

Effect of metabolic inhibitors on vasopressin-stimulated transport systems in the toad bladder.

Vasopressin increases the permeability of receptor cells to water and, in tissues such as toad bladder, to solutes such as urea. While cyclic AMP appears to play a major role in mediating the effects of vasopressin, there is evidence that activation of the water permeability system and the urea permeability system involves separate pathways. In the present study, we have shown that inhibitors of oxidative metabolism (rotenone, dinitrophenol, and methylene blue) selectively inhibit either vasopressin-stimulated water flow or vasopressin-stimulated urea transport. There was no inhibition, however, when exogenous cyclic AMP was substituted for vasopressin, and little to no inhibition when the potent analogue 8-bromoadenosine 3',5'-cyclic monophosphate (8-Br-cAMP) was employed. Rotenone had no effect on adenylate cyclase activity or cyclic AMP levels within the cell; dinitrophenol decreased adenylate cyclase activity minimally. Additional studies with vinblastine and nocodazole, inhibitors of microtubule assembly, demonstrated an inhibition of vasopressin and cyclic AMP-stimulated water flow but showed no effect on urea transport. We would conclude that water and urea transport, as examples of hormone-stimulated processes, have different links to cell metabolism, and that in addition to cyclic AMP, a non-nucleotide pathway may be involved in the action of vasopressin.     

Semi-parallel hypersurfaces of a real space form

We show that a semi-parallel hypersurface of a sphere and a hyperbolic space is either flat, parallel or a rotation hypersurface whose profile curve is a helix. Supported by a research fellowship of the Research Council of the Katholieke Universiteit Leuven.