𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Libraries of atomic multipole moments for precise modeling of electrostatic properties of amino acids

✍ Scribed by W. Sokalski


Book ID
104950798
Publisher
Springer
Year
1994
Tongue
English
Weight
570 KB
Volume
7
Category
Article
ISSN
0939-4451

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πŸ“œ SIMILAR VOLUMES


Analysis of the transferability of atomi
✍ Pawel KΔ™dzierski; W. Andrzej Sokalski πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 279 KB

## Abstract Cumulative Atomic Multipole Moments were calculated for all natural amino acids and symmetric cyclic hexapeptides within Self‐Consisted Field (SCF) and Density Functional Theory (DFT) approaches using a standard 6‐31G(d,p) basis set. These data were used to analyze in detail the quality

Comparison of potential-derived charge a
✍ James P. Ritchie; Ann S. Copenhaver πŸ“‚ Article πŸ“… 1995 πŸ› John Wiley and Sons 🌐 English βš– 885 KB

We compare the electrostatic potential surrounding several natural and synthetic nucleic acid bases calculated using an atom-centered multiple expansion (ACME) derived from integration of the charge distribution with that from potentialderived charges (PDCs) obtained using the CHELPG procedure. When

Atomic Properties of Amino Acids: Comput
✍ Paul L. A. Popelier; Fiona M. Aicken πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 90 KB

## Abstract The quantum chemical topology (QCT) is able to propose atom types by direct computation rather than by chemical intuition. In previous work, molecular electron densities of 20 amino acids and smaller derived molecules were partitioned into a set of 760 topological atoms. Each atom was c