𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the functional representation of bond energy functions

✍ Scribed by U. Dinur; A. T. Hagler

Publisher
John Wiley and Sons
Year
1994
Tongue
English
Weight
380 KB
Volume
15
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Ab initio calculations are used to test the ability of various representations to reproduce bond energies. It is found that expansion in 1/R, where R is the bond length, is remarkably efficient and is consistently better than the usual R expansion. A quadratic form in 1/R is better than a cubic representation in R and sometimes even as good as a quartic representation. A cubic function in 1/R is, in all cases studied, better performing than the quartic expansion in R. It is also found that parameters derived with the 1/R expansion are defined more sharply than those derived for the R expansion. It is suggested that the 1/R expansion may be computationally more efficient for simulations of large biomolecules and for constructions of reactive force fields than the standard bond functions. Β© 1994 by John Wiley & Sons, Inc.

πŸ“œ SIMILAR VOLUMES

Toward an energy function for the contac
Toward an energy function for the contact map representation of proteins
✍ Kibeom Park; Michele Vendruscolo; Eytan Domany πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 171 KB πŸ‘ 1 views

We analyzed several energy functions for predicting the native state of proteins from an energy minimization procedure. We derived the parameters of a given energy function by imposing the basic requirement that the energy of the native conformation of a protein is lower than that of any conformatio

Representation of the Singularities of a
Representation of the Singularities of a Function
✍ Jean-Marie Aubry πŸ“‚ Article πŸ“… 1999 πŸ› Elsevier Science 🌐 English βš– 52 KB

We show that a function f having a little uniform smoothness can be locally represented at any point x 0 as where g is an indefinitely oscillating function; the value of ␀ of the regularity of r are related by the 2-microlocal regularity of f.