Libraries of atomic multipole moments for precise modeling of electrostatic properties of amino acids
β 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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π SIMILAR VOLUMES
## Abstract Cumulative Atomic Multipole Moments were calculated for all natural amino acids and symmetric cyclic hexapeptides within SelfβConsisted Field (SCF) and Density Functional Theory (DFT) approaches using a standard 6β31G(d,p) basis set. These data were used to analyze in detail the quality
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
## 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