𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular orbital analysis based on fragment molecular orbital scheme

✍ Scribed by Hideo Sekino; Yasuo Sengoku; Shinichiro Sugiki; Noriyuki Kurita

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
461 KB
Volume
378
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Dipole and quadrupole moments computed in the fragment molecular orbital (FMO) scheme reproduce the results from the full molecular orbital (MO) theory within a few percent error. It is also shown that the FMO molecular orbitals for creating the FMO density matrix of each fragment provide qualitatively correct information on the chemical active sites of molecular aggregates in comparison with the full MO counterpart. The FMO also provides correct HOMO for single strand DNA, while the ordering of the LUMO among the fragments is not correct.

πŸ“œ SIMILAR VOLUMES

Theoretical study of the prion protein b
Theoretical study of the prion protein based on the fragment molecular orbital method
✍ Takeshi Ishikawa; Takakazu Ishikura; Kazuo Kuwata πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 552 KB

## Abstract We performed fragment molecular orbital (FMO) calculations to examine the molecular interactions between the prion protein (PrP) and GN8, which is a potential curative agent for prion diseases. This study has the following novel aspects: we introduced the counterpoise method into the FM

Molecular orbital analysis of chemical c
Molecular orbital analysis of chemical carcinogens
✍ M. B. C. LeΓ£o; A. C. PavΓ£o πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 164 KB

Simple molecular orbital calculations are employed in searching electronic parameters which may characterize the chemical carcinogens. Using frontier orbitals, the carcinogen᎐DNA bond formation is described as an electron transfer from the highest Ž . occupied molecular orbital HOMO of DNA to the lo