𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Improvements to the distance geometry algorithm for conformational sampling of cyclic structures

✍ Scribed by Catherine E. Peishoff; J. Scott Dixon

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
482 KB
Volume
13
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Modifications to the distance geometry algorithm as embodied in the program DGEOM have been made to improve sampling capabilities. Specifically, torsion angle sampling replaces distance sampling for 1,4 atomic relationships and correlated distance sampling is disabled. The effects of these modifications are illustrated by comparing the different sets of conformations produced for butane. In addition, these changes are shown to increase the conformational sampling of two medium-sized rings, cycloheptadecane and caprylolactam. The current results for these molecules are compared to those of other conformational searching methods.

📜 SIMILAR VOLUMES

Application of the distance geometry alg
Application of the distance geometry algorithm to cyclic oligopeptide conformation searches
✍ Catherine E. Peishoff; J. Scott Dixon; Kenneth D. Kopple 📂 Article 📅 1990 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 870 KB

The distance geometry algorithm as embodied in the program DGEOM was examined as a method for searching cyclic peptide conformations. Conformations were randomly generated using covalent distance and chirality constraints, but torsion angle rather than distance sampling was used for 1,4 relationship

The combined use of NMR, distance geomet
The combined use of NMR, distance geometry, and restrained molecular dynamics for the conformational study of a cyclic somatostatin analogue
✍ H. Pepermans; D. Tourwé; G. van Binst; R. Boelens; R. M. Scheek; W. F. van Gunst 📂 Article 📅 1988 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 870 KB

## Synopsis A cyclic peptide analogue of somatostatin, including the o-aminomethylphenylacetic acid spacer, was studied by the combined use of two-dimensional nmr spectroscopy, distance geometry, and restrained molecular dynamics. Analysis of distances determined from nuclear Overhauser effect (NO

An improved algorithm for analytical gra
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis
✍ Robert A. Distasio JR.; Ryan P. Steele; Young Min Rhee; Yihan Shao; Martin Head- 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 391 KB 👁 2 views

## Abstract We present a new algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory (RI‐MP2) and thoroughly assess its computational performance and chemical accuracy. This algorithm addresses the potential I/O bottlenecks associat