𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular similarity: The introduction of flexible fitting

✍ Scribed by Catherine Burt; W. Graham Richards


Book ID
104631580
Publisher
Springer Netherlands
Year
1990
Tongue
English
Weight
436 KB
Volume
4
Category
Article
ISSN
0920-654X

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Improving the flexible molecular fitting
✍ J. Lejeune; A. Michel; D. P. Vercauteren πŸ“‚ Article πŸ“… 1986 πŸ› John Wiley and Sons 🌐 English βš– 476 KB

A new program for the molecular superposition of flexible molecules, IFMFIT (Improved or Interactive Flexible Molecular Fit), is presented. The essential new feature involves a complete revision of the representation of molecular structures making use of the briefly discussed Distance Matrix algorit

On the calculation of ab initio quantum
✍ Jordi Mestres; Miquel SolΓ ; Miquel Duran; Ramon CarbΓ³ πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 702 KB

A set of procedures for rapid calculation of quantum molecular similarities from a& initio wave functions is discussed. In all cases a density fitting is carried out to eliminate the need of calculating costly four-centered integrals. It is proved that this methodology can be applied to large system

The application of molecular similarity
✍ Catherine Burt; W. Graham Richards; Philip Huxley πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 678 KB

## Abstract A prescription for applying the method of molecular similarity calculations based on electrostatic potentials and fields is developed by consideration of a typical structure‐activity series. Firm conclusions are drawn about the nature of the grid of points surrounding the molecules and