Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Ladislaus L. Torday"'
Autor:
Ladislaus L. Torday, Graciela N. Zamarbide, Mario R. Estrada, M.A. Zamora, Francisco Tomás Vert, Imre G. Csizmadia, Ricardo D. Enriz
Publikováno v:
Journal of Molecular Structure: THEOCHEM. :599-608
Captopril can interact regio- and stereo-specifically with various functional groups present at the active site of angiotensin converting enzyme (ACE). Since no X-ray structure of ACE is available, Captopril, as an ACE inhibitor may be used as a ‘m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::646af33ee06e9fbbe80a5e523681ce62
https://doi.org/10.1016/j.theochem.2003.08.084
https://doi.org/10.1016/j.theochem.2003.08.084
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 637:11-26
Model compounds of α-, β-, γ-, and δ-tocopherol and Tocotrienol, as well as their sulphur and selenium congeners, were subjected to density functional analysis. The mono methyl substitution either stabilized or destabilized the ring structures to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4c8a232e05bcd439cee60acecb4b45c9
https://doi.org/10.1016/s0166-1280(02)00597-3
https://doi.org/10.1016/s0166-1280(02)00597-3
Autor:
Luca F. Pisterzi, Botond Penke, Donna M. Gasparro, Ladislaus L. Torday, Julius Gy. Papp, David R.P. Almeida, András Varró
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 631:251-270
Carvedilol is cardiovascular drug of proven efficacy. It is believed that carvedilol exerts cardio-protective effects by acting as a mild uncoupler of mitochondrial oxidative phosphorylation, thereby protecting mitochondria from oxidative stress and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::190d26c73a0454ab7c89eaca2518a105
https://doi.org/10.1016/s0166-1280(03)00258-6
https://doi.org/10.1016/s0166-1280(03)00258-6
Autor:
Imre G. Csizmadia, Julius Gy. Papp, Botond Penke, Donna M. Gasparro, Luca F. Pisterzi, András Varró, David R.P. Almeida, Ladislaus L. Torday
Publikováno v:
The Journal of Physical Chemistry A. 107:5594-5610
Chirality and activity relationships are paramount to pharmaceutical design and synthesis. Generally, point chirality (enantiomeric R and S configurations) is emphasized most in molecules and drugs; however, axis chirality (present when structures ad
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d591f9ddd53c10215be98ac008f13026
https://doi.org/10.1021/jp030057i
https://doi.org/10.1021/jp030057i
Autor:
Janice S.W. Lam, Julius Gy. Papp, Ladislaus L. Torday, Gregory A. Chass, Joseph C.P Koo, András Varró
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 620:231-255
The sidechain conformational potential energy hypersurfaces (PEHS) for the γL, βL, αL, and αD backbone conformations of N-acetyl- l -aspartate-N′-methylamide were generated. Of the 81 possible conformers initially expected for the aspartate res
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3611cef528169004951001f2f72d5fab
https://doi.org/10.1016/s0166-1280(02)00639-5
https://doi.org/10.1016/s0166-1280(02)00639-5
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 620:93-106
The free radical scavenging mechanism, leading to a quinodal structure via an oxidative ring opening is exothermic. However, the ionic oxidative ring opening is endothermic. Consequently, the ionic reductive ring closing must be exothermic. This lead
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::564fef76b041f143b9bdc8136bd6d0fc
https://doi.org/10.1016/s0166-1280(02)00604-8
https://doi.org/10.1016/s0166-1280(02)00604-8
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 619:1-20
A standardized numbering system is elaborated upon for the efficient generation of input data for molecular computations on phospholipids and triglycerides. The advantages of such a comprehensive system in terms of the extraction of structural data a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6027578b5879fa1c00eba8d5109eafe4
https://doi.org/10.1016/s0166-1280(01)00765-5
https://doi.org/10.1016/s0166-1280(01)00765-5
Autor:
Salvatore J. Salpietro, Joseph C.P Koo, Gregory A. Chass, Julius Gy. Papp, Ladislaus L. Torday, Janice S.W. Lam, Ricardo D. Enriz, András Varró
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 619:143-194
In this study, potential energy hypersurfaces have been generated and analyzed for each of the nine possible backbone (BB) conformations for both the endo and exo forms of N-acetyl- l -aspartic acid N′-methylamide. Ab initio calculations were carri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7a1ea4e8e862d9bd90e969013ddce909
https://doi.org/10.1016/s0166-1280(02)00579-1
https://doi.org/10.1016/s0166-1280(02)00579-1
Autor:
Imre G. Csizmadia, Gregory A. Chass, Luca F. Pisterzi, Ladislaus L. Torday, David R.P. Almeida, András Varró, Julius Gy. Papp
Publikováno v:
Chemical Physics Letters. 365:542-551
5-Hydroxytryptamine (serotonin) was geometry optimized at the B3YP/6-31G(d) level of theory to determine the energetically most favourable conformations of the aromatic hydroxyl group and the protonated ethylamine side chain. The hydroxyl group was f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a64b8c19468cd8301707ef1e6f3cb65b
https://doi.org/10.1016/s0009-2614(02)01488-4
https://doi.org/10.1016/s0009-2614(02)01488-4
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 594:161-172
Tetralin, chroman as well as its' S and Se containing congeners were subjected to ab initio (RHF/3-21G and RHF/6-31G(d)) and DFT (B3LYP/6-31G(d)) computation. Molecular geometries and the activation energies for ring inversions were determined with f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::61cca6bb8facf8b3c5a15ce8f7a81773
https://doi.org/10.1016/s0166-1280(02)00299-3
https://doi.org/10.1016/s0166-1280(02)00299-3