Zobrazeno 1 - 8
of 8
pro vyhledávání: '"M. B. Darkhovskii"'
Publikováno v:
International Journal of Quantum Chemistry. 106:2268-2280
The McWeeny's group functions technique is a natural way to introduce local description into quantum chemistry. It can also serve as a basis for constructing numerically effective computational schemes with almost linear scaling of computational cost
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bc670f4e9fed092651507a09914a9ff5
https://doi.org/10.1002/qua.20956
https://doi.org/10.1002/qua.20956
Publikováno v:
Theoretical Chemistry Accounts. 114:97-109
With use of cumulants of two-electron density matrices semiempirical methods are analyzed from a point of view of their suitability to describe qualitative features of electronic correlation important for calculation of electronic structure of the tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a41c8f56adb6e5892e365334de5f5930
https://doi.org/10.1007/s00214-005-0649-9
https://doi.org/10.1007/s00214-005-0649-9
Publikováno v:
The Journal of Physical Chemistry A. 108:6351-6364
The quantum mechanical effective Hamiltonian of crystal field (EHCF) methodology (previously developed for describing electronic structure of transition metal complexes) is combined with the Gillespie−Kepert version of molecular mechanics (MM) in o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::97236642ce18b62789665c0d124f9ad7
https://doi.org/10.1021/jp036622z
https://doi.org/10.1021/jp036622z
Autor:
M. B. Darkhovskii, Felix S. Dukhovich
Publikováno v:
Journal of Molecular Recognition. 16:191-202
When a drug molecule approaches a non-specific acceptor both molecules are in electrostatic fields of equal sign which prevents drug-acceptor complex formation. At the same time, the drug-acceptor system does not achieve the thermodynamic global mini
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::45299beca157de9fbb024786f8128c2f
https://doi.org/10.1002/jmr.616
https://doi.org/10.1002/jmr.616
Publikováno v:
Pharmaceutical Chemistry Journal. 36:248-254
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8ac3367f7f6980fbff0a290f0970e3e8
https://doi.org/10.1023/a:1020569429454
https://doi.org/10.1023/a:1020569429454
Publikováno v:
Chemistrybiodiversity. 2(3)
In contrast to antagonists, agonists tend to induce considerable conformational changes in their receptors, resulting in opening of ion channels, either directly or via secondary messengers. These conformational transformations require great energy e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f47bcafb6b05e297714902cdc42bda08
https://pubmed.ncbi.nlm.nih.gov/17191984
https://pubmed.ncbi.nlm.nih.gov/17191984
Autor:
A. L. Tchougr Eeff, M. B. Darkhovskii
Publikováno v:
Recent Advances in the Theory of Chemical and Physical Systems ISBN: 9781402045271
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eefb31148b22ab7892caf41ea3256f15
https://doi.org/10.1007/1-4020-4528-x_22
https://doi.org/10.1007/1-4020-4528-x_22
Publikováno v:
Journal of computational chemistry. 24(14)
A computational method targeted to Werner-type complexes is developed on the basis of quantum mechanical effective Hamiltonian crystal field (EHCF) methodology (previously proposed for describing electronic structure of transition metal complexes) co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::aa7f8d35be5aab215a8fa2d3047af3a1
https://pubmed.ncbi.nlm.nih.gov/12964189
https://pubmed.ncbi.nlm.nih.gov/12964189